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56640-73-4 molecular structure
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(NE)-5-methyl-N-(phenylmethylidene)-1H-1,2,3,4-tetrazol-1-amine

ChemBase ID: 53280
Molecular Formular: C9H9N5
Molecular Mass: 187.20126
Monoisotopic Mass: 187.08579531
SMILES and InChIs

SMILES:
n1(nnnc1C)/N=C/c1ccccc1
Canonical SMILES:
Cc1nnnn1/N=C/c1ccccc1
InChI:
InChI=1S/C9H9N5/c1-8-11-12-13-14(8)10-7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
InChIKey:
WPEIMSRVCICHJM-JXMROGBWSA-N

Cite this record

CBID:53280 http://www.chembase.cn/molecule-53280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(NE)-5-methyl-N-(phenylmethylidene)-1H-1,2,3,4-tetrazol-1-amine
IUPAC Traditional name
(NE)-5-methyl-N-(phenylmethylidene)-1,2,3,4-tetrazol-1-amine
Synonyms
5-Methyl-1-benzalamino-tetrazole
CAS Number
56640-73-4
MDL Number
MFCD03788465
PubChem SID
162058043
PubChem CID
9619465

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
058059 external link Add to cart Please log in.
Data Source Data ID
PubChem 9619465 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8222256  LogD (pH = 7.4) 0.8222257 
Log P 0.8222257  Molar Refractivity 66.1777 cm3
Polarizability 19.308401 Å3 Polar Surface Area 55.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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