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131052-49-8 molecular structure
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(3-methyl-1H-1,2,4-triazol-5-yl)methanamine

ChemBase ID: 24557
Molecular Formular: C4H8N4
Molecular Mass: 112.13312
Monoisotopic Mass: 112.07489628
SMILES and InChIs

SMILES:
n1c([nH]nc1C)CN
Canonical SMILES:
Cc1nc([nH]n1)CN
InChI:
InChI=1S/C4H8N4/c1-3-6-4(2-5)8-7-3/h2,5H2,1H3,(H,6,7,8)
InChIKey:
YADGRHBCQYSHSZ-UHFFFAOYSA-N

Cite this record

CBID:24557 http://www.chembase.cn/molecule-24557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methyl-1H-1,2,4-triazol-5-yl)methanamine
(5-methyl-4H-1,2,4-triazol-3-yl)methanamine
IUPAC Traditional name
(5-methyl-2H-1,2,4-triazol-3-yl)methanamine
(5-methyl-4H-1,2,4-triazol-3-yl)methanamine
Synonyms
(3-Methyl-1H-1,2,4-triazol-5-yl)methylamine dihydrochloride
1-(5-methyl-4H-1,2,4-triazol-3-yl)methanamine
(5-methyl-4H-1,2,4-triazol-3-yl)methanamine
3-(aminomethyl)-5-methyl-4h-1,2,4-triazole
CAS Number
131052-49-8
MDL Number
MFCD04114013
MFCD08669831
PubChem SID
160987864
PubChem CID
1382012

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.50034  H Acceptors
H Donor LogD (pH = 5.5) -4.16056 
LogD (pH = 7.4) -2.5028439  Log P -1.7836763 
Molar Refractivity 31.4701 cm3 Polarizability 11.410733 Å3
Polar Surface Area 67.59 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
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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