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883545-31-1 molecular structure
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1-(1H-1,2,4-triazol-1-yl)propan-2-amine

ChemBase ID: 18632
Molecular Formular: C5H10N4
Molecular Mass: 126.1597
Monoisotopic Mass: 126.09054634
SMILES and InChIs

SMILES:
n1cnn(c1)CC(N)C
Canonical SMILES:
CC(Cn1cncn1)N
InChI:
InChI=1S/C5H10N4/c1-5(6)2-9-4-7-3-8-9/h3-5H,2,6H2,1H3
InChIKey:
ZTZDXHFMAKRNMX-UHFFFAOYSA-N

Cite this record

CBID:18632 http://www.chembase.cn/molecule-18632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1H-1,2,4-triazol-1-yl)propan-2-amine
IUPAC Traditional name
1-(1,2,4-triazol-1-yl)propan-2-amine
Synonyms
1-(1H-1,2,4-triazol-1-yl)propan-2-amine
1-Methyl-2-[1,2,4]triazol-1-yl-ethylamine
CAS Number
883545-31-1
MDL Number
MFCD08144081
PubChem SID
160981939
PubChem CID
6484104

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6484104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.6795697  LogD (pH = 7.4) -3.0309517 
Log P -0.66582257  Molar Refractivity 46.5041 cm3
Polarizability 13.234015 Å3 Polar Surface Area 56.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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