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58502-29-7 molecular structure
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1H-1,2,4-triazol-5-ylmethanamine

ChemBase ID: 254702
Molecular Formular: C3H6N4
Molecular Mass: 98.10654
Monoisotopic Mass: 98.05924621
SMILES and InChIs

SMILES:
n1c([nH]cn1)CN
Canonical SMILES:
NCc1nnc[nH]1
InChI:
InChI=1S/C3H6N4/c4-1-3-5-2-6-7-3/h2H,1,4H2,(H,5,6,7)
InChIKey:
LEPSDPCROOMBQG-UHFFFAOYSA-N

Cite this record

CBID:254702 http://www.chembase.cn/molecule-254702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-1,2,4-triazol-5-ylmethanamine
4H-1,2,4-triazol-3-ylmethanamine
(1H-1,2,4-triazol-3-yl)methanamine
(4H-1,2,4-triazol-3-yl)methanamine
IUPAC Traditional name
2H-1,2,4-triazol-3-ylmethanamine
4H-1,2,4-triazol-3-ylmethanamine
1H-1,2,4-triazol-3-ylmethanamine
Synonyms
(1H-1,2,4-triazol-5-ylmethyl)amine
1-(4H-1,2,4-triazol-3-yl)methanamine
1H-1,2,4-TRIAZOLE-3-METHANAMINE
CAS Number
58502-29-7
MDL Number
MFCD06410878
PubChem SID
164310612
PubChem CID
427860

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 8.807736 
H Acceptors H Donor
LogD (pH = 5.5) -2.8740437  LogD (pH = 7.4) -1.2277086 
Log P -1.0044425  Molar Refractivity 26.9036 cm3
Polarizability 9.646827 Å3 Polar Surface Area 67.59 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
136 - 138°C expand Show data source
Hydrophobicity(logP)
-2.094 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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