1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C16H11ClF2N4O — CID 15944339

IUPAC1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2c(F)cccc2F)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClF2N4O/c1-9-20-15(22-23(9)11-7-5-10(17)6-8-11)16(24)21-14-12(18)3-2-4-13(14)19/h2-8H,1H3,(H,21,24)
InChIKeyYLORQHBSUWXSKW-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.76
Rot. Bonds3

About 1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 15944339) has the molecular formula C16H11ClF2N4O and a molecular weight of 348.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID15944339
Molecular FormulaC16H11ClF2N4O
Molecular Weight348.74 g/mol
Exact Mass348.06
IUPAC Name1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2c(F)cccc2F)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClF2N4O/c1-9-20-15(22-23(9)11-7-5-10(17)6-8-11)16(24)21-14-12(18)3-2-4-13(14)19/h2-8H,1H3,(H,21,24)
InChIKeyYLORQHBSUWXSKW-UHFFFAOYSA-N
XLogP3.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 15944339) is 1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2c(F)cccc2F)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is YLORQHBSUWXSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N4O/c1-9-20-15(22-23(9)11-7-5-10(17)6-8-11)16(24)21-14-12(18)3-2-4-13(14)19/h2-8H,1H3,(H,21,24).
What are the key properties of 1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 348.74 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(2,6-difluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 15944339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).