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741717-66-8 molecular structure
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[3-(1H-1,2,4-triazol-1-yl)phenyl]methanamine

ChemBase ID: 92482
Molecular Formular: C9H10N4
Molecular Mass: 174.2025
Monoisotopic Mass: 174.09054634
SMILES and InChIs

SMILES:
n1cncn1c1cc(ccc1)CN
Canonical SMILES:
NCc1cccc(c1)n1cncn1
InChI:
InChI=1S/C9H10N4/c10-5-8-2-1-3-9(4-8)13-7-11-6-12-13/h1-4,6-7H,5,10H2
InChIKey:
JIGZDQMQHNQJOM-UHFFFAOYSA-N

Cite this record

CBID:92482 http://www.chembase.cn/molecule-92482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(1H-1,2,4-triazol-1-yl)phenyl]methanamine
IUPAC Traditional name
[3-(1,2,4-triazol-1-yl)phenyl]methanamine
Synonyms
[3-(1H-1,2,4-triazol-1-yl)phenyl]methylamine
[3-(1H-1,2,4-triazol-1-yl)phenyl]methanamine
[3-(1H-1,2,4-Triazol-1-yl)phenyl]methylamine
3-(1H-1,2,4-Triazol-1-yl)benzylamine 97%
CAS Number
741717-66-8
MDL Number
MFCD08271898
PubChem SID
162079180
PubChem CID
11378789

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11378789 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4895556  LogD (pH = 7.4) -1.5492988 
Log P 0.49831313  Molar Refractivity 52.0672 cm3
Polarizability 19.892624 Å3 Polar Surface Area 56.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
140-142°C expand Show data source
Hydrophobicity(logP)
0.155 expand Show data source
Storage Warning
Highly Flammable/Corrosive expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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