[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine

C12H13ClN4 — CID 112593120

IUPAC[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(-c2ccccc2Cl)n1C1CC1
InChIInChI=1S/C12H13ClN4/c13-10-4-2-1-3-9(10)12-16-15-11(7-14)17(12)8-5-6-8/h1-4,8H,5-7,14H2
InChIKeyQMQGOEUXYFDUFQ-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.39
Rot. Bonds3

About [5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine

[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593120) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
PubChem CID112593120
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(-c2ccccc2Cl)n1C1CC1
InChIInChI=1S/C12H13ClN4/c13-10-4-2-1-3-9(10)12-16-15-11(7-14)17(12)8-5-6-8/h1-4,8H,5-7,14H2
InChIKeyQMQGOEUXYFDUFQ-UHFFFAOYSA-N
XLogP2.39
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-bromo-2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593192
[5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593158
[5-(4-bromo-3-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593156
5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one
CID 155460324
[5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593104
[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314327
3-(2-tert-butylphenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397730
[5-(4-tert-butylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 115944033
[4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593096
3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 106864691
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 115399222
3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
CID 16500731

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (CID 112593120) is [5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is NCc1nnc(-c2ccccc2Cl)n1C1CC1.
What is the InChIKey of [5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is QMQGOEUXYFDUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c13-10-4-2-1-3-9(10)12-16-15-11(7-14)17(12)8-5-6-8/h1-4,8H,5-7,14H2.
What are the key properties of [5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 248.72 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).