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MFCD17977004 molecular structure
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(4-cyclopropyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride

ChemBase ID: 270841
Molecular Formular: C6H12Cl2N4
Molecular Mass: 211.09228
Monoisotopic Mass: 210.04390176
SMILES and InChIs

SMILES:
n1(c(nnc1)CN)C1CC1.Cl.Cl
Canonical SMILES:
NCc1nncn1C1CC1.Cl.Cl
InChI:
InChI=1S/C6H10N4.2ClH/c7-3-6-9-8-4-10(6)5-1-2-5;;/h4-5H,1-3,7H2;2*1H
InChIKey:
VOWLADHOMJYRNM-UHFFFAOYSA-N

Cite this record

CBID:270841 http://www.chembase.cn/molecule-270841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-cyclopropyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride
IUPAC Traditional name
(4-cyclopropyl-1,2,4-triazol-3-yl)methanamine dihydrochloride
Synonyms
(4-cyclopropyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride
MDL Number
MFCD17977004
PubChem SID
164326751
PubChem CID
50988414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69977 external link Add to cart Please log in.
Data Source Data ID
PubChem 50988414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.5365224  LogD (pH = 7.4) -1.8432156 
Log P -1.2175003  Molar Refractivity 39.1373 cm3
Polarizability 14.356104 Å3 Polar Surface Area 56.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
234 - 236°C expand Show data source
Hydrophobicity(logP)
-1.545 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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