2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one

C16H12ClF2N3O — CID 141172387

IUPAC2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(Cl)cc2F)c(=O)n1Cc1ccccc1F
InChIInChI=1S/C16H12ClF2N3O/c1-10-20-22(15-7-6-12(17)8-14(15)19)16(23)21(10)9-11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
InChIKeyXLHHGWINBNJFIV-UHFFFAOYSA-N
MW335.74 g/mol
LogP3.32
Rot. Bonds3

About 2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one

2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 141172387) has the molecular formula C16H12ClF2N3O and a molecular weight of 335.74 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID141172387
Molecular FormulaC16H12ClF2N3O
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(Cl)cc2F)c(=O)n1Cc1ccccc1F
InChIInChI=1S/C16H12ClF2N3O/c1-10-20-22(15-7-6-12(17)8-14(15)19)16(23)21(10)9-11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
InChIKeyXLHHGWINBNJFIV-UHFFFAOYSA-N
XLogP3.32
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one (CID 141172387) is 2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2ccc(Cl)cc2F)c(=O)n1Cc1ccccc1F.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is XLHHGWINBNJFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3O/c1-10-20-22(15-7-6-12(17)8-14(15)19)16(23)21(10)9-11-4-2-3-5-13(11)18/h2-8H,9H2,1H3.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 335.74 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 141172387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).