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303192-36-1 molecular structure
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5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-amine

ChemBase ID: 15240
Molecular Formular: C9H10N4O
Molecular Mass: 190.2019
Monoisotopic Mass: 190.08546096
SMILES and InChIs

SMILES:
c1(c2[nH]c(nn2)N)c(cccc1)OC
Canonical SMILES:
COc1ccccc1c1nnc([nH]1)N
InChI:
InChI=1S/C9H10N4O/c1-14-7-5-3-2-4-6(7)8-11-9(10)13-12-8/h2-5H,1H3,(H3,10,11,12,13)
InChIKey:
VPYFFIZLDRLOFQ-UHFFFAOYSA-N

Cite this record

CBID:15240 http://www.chembase.cn/molecule-15240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-amine
5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine
IUPAC Traditional name
5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-amine
5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine
Synonyms
5-(2-Methoxy-phenyl)-4H-[1,2,4]triazol-3-yl-amine
5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-amine
5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CAS Number
303192-36-1
MDL Number
MFCD00461055
PubChem SID
160978547
PubChem CID
605283

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.138075  H Acceptors
H Donor LogD (pH = 5.5) 0.6154205 
LogD (pH = 7.4) 0.61603177  Log P 0.61674714 
Molar Refractivity 64.9675 cm3 Polarizability 20.187178 Å3
Polar Surface Area 76.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
214 - 216°C expand Show data source
Hydrophobicity(logP)
0.035 expand Show data source
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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