1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide

C16H11ClF2N4O — CID 91712884

IUPAC1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C16H11ClF2N4O/c17-11-2-4-12(5-3-11)23-9-15(21-22-23)16(24)20-8-10-1-6-13(18)14(19)7-10/h1-7,9H,8H2,(H,20,24)
InChIKeyQIDBGFRITAJTGT-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.13
Rot. Bonds4

About 1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide

1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 91712884) has the molecular formula C16H11ClF2N4O and a molecular weight of 348.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide
PubChem CID91712884
Molecular FormulaC16H11ClF2N4O
Molecular Weight348.74 g/mol
Exact Mass348.06
IUPAC Name1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C16H11ClF2N4O/c17-11-2-4-12(5-3-11)23-9-15(21-22-23)16(24)20-8-10-1-6-13(18)14(19)7-10/h1-7,9H,8H2,(H,20,24)
InChIKeyQIDBGFRITAJTGT-UHFFFAOYSA-N
XLogP3.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.13
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-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide (CID 91712884) is 1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide is O=C(NCc1ccc(F)c(F)c1)c1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is QIDBGFRITAJTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N4O/c17-11-2-4-12(5-3-11)23-9-15(21-22-23)16(24)20-8-10-1-6-13(18)14(19)7-10/h1-7,9H,8H2,(H,20,24).
What are the key properties of 1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide?
1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 348.74 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(3,4-difluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 91712884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).