[5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine

C15H12F2N4 — CID 115943829

IUPAC[5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(-c2c(F)cccc2F)n1-c1ccccc1
InChIInChI=1S/C15H12F2N4/c16-11-7-4-8-12(17)14(11)15-20-19-13(9-18)21(15)10-5-2-1-3-6-10/h1-8H,9,18H2
InChIKeyQVCHUESDHWDSPQ-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.67
Rot. Bonds3

About [5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine

[5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 115943829) has the molecular formula C15H12F2N4 and a molecular weight of 286.29 g/mol. Its IUPAC name is [5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
PubChem CID115943829
Molecular FormulaC15H12F2N4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name[5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(-c2c(F)cccc2F)n1-c1ccccc1
InChIInChI=1S/C15H12F2N4/c16-11-7-4-8-12(17)14(11)15-20-19-13(9-18)21(15)10-5-2-1-3-6-10/h1-8H,9,18H2
InChIKeyQVCHUESDHWDSPQ-UHFFFAOYSA-N
XLogP2.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole
CID 115398734
[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943885
3-(2-bromo-6-fluorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 114561401
[5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943836
(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine
CID 112592719
[5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943875
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115397296
[5-(2,3-difluorophenyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593586
[5-(3,4-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395862
[4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine
CID 112606037
[5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 112592729
[5-(3-fluoro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395836

Frequently Asked Questions

What is the IUPAC name of [5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine (CID 115943829) is [5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine is NCc1nnc(-c2c(F)cccc2F)n1-c1ccccc1.
What is the InChIKey of [5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is QVCHUESDHWDSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4/c16-11-7-4-8-12(17)14(11)15-20-19-13(9-18)21(15)10-5-2-1-3-6-10/h1-8H,9,18H2.
What are the key properties of [5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine?
[5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 286.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115943829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).