2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide

C16H11ClF2N4O — CID 847944

IUPAC2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
SMILESCn1cnnc1-c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C16H11ClF2N4O/c1-23-8-20-22-15(23)9-3-2-4-10(5-9)21-16(24)11-6-13(18)14(19)7-12(11)17/h2-8H,1H3,(H,21,24)
InChIKeyQTHJCYUXCGFVME-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.67
Rot. Bonds3

About 2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide

2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide (PubChem CID 847944) has the molecular formula C16H11ClF2N4O and a molecular weight of 348.74 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
PubChem CID847944
Molecular FormulaC16H11ClF2N4O
Molecular Weight348.74 g/mol
Exact Mass348.06
IUPAC Name2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
SMILESCn1cnnc1-c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C16H11ClF2N4O/c1-23-8-20-22-15(23)9-3-2-4-10(5-9)21-16(24)11-6-13(18)14(19)7-12(11)17/h2-8H,1H3,(H,21,24)
InChIKeyQTHJCYUXCGFVME-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-phenyl-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 834473
2-chloro-N-(4-methylphenyl)-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 834481
2-chloro-N-methyl-N-phenyl-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 834480
2-chloro-4-fluoro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 24399068
N-[(2-chlorophenyl)methyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 137635659
N-[4-(acetylamino)phenyl]-2-chloro-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1253143
US10189819, Example 111
CID 138403920
N-(3-acetylphenyl)-2-chloro-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1264964
2-Fluoro-N-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)benzamide
CID 91889093
2-chloro-N-[4-chloro-3-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-4-fluorobenzamide
CID 156019043
(2E)-3-(4-fluorophenyl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
CID 671366
4-fluoro-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 716731

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide (CID 847944) is 2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide is Cn1cnnc1-c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1.
What is the InChIKey of 2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide?
The InChIKey is QTHJCYUXCGFVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N4O/c1-23-8-20-22-15(23)9-3-2-4-10(5-9)21-16(24)11-6-13(18)14(19)7-12(11)17/h2-8H,1H3,(H,21,24).
What are the key properties of 2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide?
2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide has a molecular weight of 348.74 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide is sourced from PubChem (CID 847944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).