N-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide

C16H10F2N4O2 — CID 146162288

IUPACN-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide
SMILESO=C(NC(=O)c1ncn(-c2ccc(F)cc2F)n1)c1ccccc1
InChIInChI=1S/C16H10F2N4O2/c17-11-6-7-13(12(18)8-11)22-9-19-14(21-22)16(24)20-15(23)10-4-2-1-3-5-10/h1-9H,(H,20,23,24)
InChIKeyRWVJWBFYAXFTMQ-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.12
Rot. Bonds3

About N-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide

N-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 146162288) has the molecular formula C16H10F2N4O2 and a molecular weight of 328.28 g/mol. Its IUPAC name is N-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide
PubChem CID146162288
Molecular FormulaC16H10F2N4O2
Molecular Weight328.28 g/mol
Exact Mass328.08
IUPAC NameN-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide
SMILESO=C(NC(=O)c1ncn(-c2ccc(F)cc2F)n1)c1ccccc1
InChIInChI=1S/C16H10F2N4O2/c17-11-6-7-13(12(18)8-11)22-9-19-14(21-22)16(24)20-15(23)10-4-2-1-3-5-10/h1-9H,(H,20,23,24)
InChIKeyRWVJWBFYAXFTMQ-UHFFFAOYSA-N
XLogP2.12
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide (CID 146162288) is N-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide is O=C(NC(=O)c1ncn(-c2ccc(F)cc2F)n1)c1ccccc1.
What is the InChIKey of N-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is RWVJWBFYAXFTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N4O2/c17-11-6-7-13(12(18)8-11)22-9-19-14(21-22)16(24)20-15(23)10-4-2-1-3-5-10/h1-9H,(H,20,23,24).
What are the key properties of N-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide?
N-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 328.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoyl-1-(2,4-difluorophenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146162288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).