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

C12H12ClFN4 — CID 112593158

IUPAC[5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(-c2cc(Cl)ccc2F)n1C1CC1
InChIInChI=1S/C12H12ClFN4/c13-7-1-4-10(14)9(5-7)12-17-16-11(6-15)18(12)8-2-3-8/h1,4-5,8H,2-3,6,15H2
InChIKeyQOIVVJRFFUBUEU-UHFFFAOYSA-N
MW266.71 g/mol
LogP2.53
Rot. Bonds3

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

[5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593158) has the molecular formula C12H12ClFN4 and a molecular weight of 266.71 g/mol. Its IUPAC name is [5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
PubChem CID112593158
Molecular FormulaC12H12ClFN4
Molecular Weight266.71 g/mol
Exact Mass266.07
IUPAC Name[5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(-c2cc(Cl)ccc2F)n1C1CC1
InChIInChI=1S/C12H12ClFN4/c13-7-1-4-10(14)9(5-7)12-17-16-11(6-15)18(12)8-2-3-8/h1,4-5,8H,2-3,6,15H2
InChIKeyQOIVVJRFFUBUEU-UHFFFAOYSA-N
XLogP2.53
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593120
[5-(4-bromo-2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593192
[5-(3-bromo-4-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 114020296
3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 113302391
3-(2-bromo-4-chlorophenyl)-5-(chloromethyl)-4-cyclopropyl-1,2,4-triazole
CID 114025481
3-(chloromethyl)-4-cyclopropyl-5-(2,4-difluoro-5-methylphenyl)-1,2,4-triazole
CID 113396615
[5-(2-bromo-4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 107995809
[5-(4-bromo-3-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593156
[4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593096
[5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593104
3-(bromomethyl)-5-(2-chloro-3-fluorophenyl)-4-cyclopropyl-1,2,4-triazole
CID 115399287
[5-(4-chloro-2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593844

Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine (CID 112593158) is [5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is NCc1nnc(-c2cc(Cl)ccc2F)n1C1CC1.
What is the InChIKey of [5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is QOIVVJRFFUBUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4/c13-7-1-4-10(14)9(5-7)12-17-16-11(6-15)18(12)8-2-3-8/h1,4-5,8H,2-3,6,15H2.
What are the key properties of [5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine?
[5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 266.71 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-2-fluorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).