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2-methyl-5-(1H-1,2,3,4-tetrazol-5-yl)aniline
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ChemBase ID:
308110
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Molecular Formular:
C8H9N5
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Molecular Mass:
175.19056
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Monoisotopic Mass:
175.08579531
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SMILES and InChIs
SMILES:
n1n[nH]c(n1)c1cc(c(cc1)C)N
Canonical SMILES:
Cc1ccc(cc1N)c1nnn[nH]1
InChI:
InChI=1S/C8H9N5/c1-5-2-3-6(4-7(5)9)8-10-12-13-11-8/h2-4H,9H2,1H3,(H,10,11,12,13)
InChIKey:
IHCJPKKACAOHTO-UHFFFAOYSA-N
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Cite this record
CBID:308110 http://www.chembase.cn/molecule-308110.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-5-(1H-1,2,3,4-tetrazol-5-yl)aniline
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IUPAC Traditional name
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2-methyl-5-(1H-1,2,3,4-tetrazol-5-yl)aniline
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Synonyms
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2-methyl-5-(1H-tetrazol-5-yl)aniline
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.13798013
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LogD (pH = 7.4)
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-0.65950453
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Log P
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0.71635133
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Molar Refractivity
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63.1618 cm3
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Polarizability
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18.565874 Å3
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Polar Surface Area
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80.48 Å2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent