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MFCD06796387 molecular structure
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3-(1H-1,2,4-triazol-1-yl)propan-1-amine hydrochloride

ChemBase ID: 91419
Molecular Formular: C5H11ClN4
Molecular Mass: 162.62064
Monoisotopic Mass: 162.06722405
SMILES and InChIs

SMILES:
n1(cncn1)CCCN.Cl
Canonical SMILES:
NCCCn1cncn1.Cl
InChI:
InChI=1S/C5H10N4.ClH/c6-2-1-3-9-5-7-4-8-9;/h4-5H,1-3,6H2;1H
InChIKey:
VXLOUQUZEAJFKI-UHFFFAOYSA-N

Cite this record

CBID:91419 http://www.chembase.cn/molecule-91419.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)propan-1-amine hydrochloride
IUPAC Traditional name
3-(1,2,4-triazol-1-yl)propan-1-amine hydrochloride
Synonyms
3-(1H-1,2,4-triazol-1-yl)propan-1-amine hydrochloride
3-(1H-1,2,4-Triazol-1-yl)propylamine hydrochloride
1-(3-Aminopropyl)-1H-1,2,4-triazole hydrochloride
MDL Number
MFCD06796387
PubChem SID
162078118
PubChem CID
44119709

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119709 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.048554  LogD (pH = 7.4) -3.6873164 
Log P -1.0224378  Molar Refractivity 46.9507 cm3
Polarizability 13.234074 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)
Hydrophobicity(logP)
-1.087 expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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