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

C16H9ClF3N5O2 — CID 12987323

IUPAC2-chloro-4,5-difluoro-N-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(-n2cncn2)cc1F
InChIInChI=1S/C16H9ClF3N5O2/c17-10-5-12(19)11(18)4-9(10)15(26)24-16(27)23-14-2-1-8(3-13(14)20)25-7-21-6-22-25/h1-7H,(H2,23,24,26,27)
InChIKeyZIDSZZALRUEPPA-UHFFFAOYSA-N
MW395.73 g/mol
LogP3.30
Rot. Bonds3

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

2-chloro-4,5-difluoro-N-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]benzamide (PubChem CID 12987323) has the molecular formula C16H9ClF3N5O2 and a molecular weight of 395.73 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]benzamide
PubChem CID12987323
Molecular FormulaC16H9ClF3N5O2
Molecular Weight395.73 g/mol
Exact Mass395.04
IUPAC Name2-chloro-4,5-difluoro-N-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(-n2cncn2)cc1F
InChIInChI=1S/C16H9ClF3N5O2/c17-10-5-12(19)11(18)4-9(10)15(26)24-16(27)23-14-2-1-8(3-13(14)20)25-7-21-6-22-25/h1-7H,(H2,23,24,26,27)
InChIKeyZIDSZZALRUEPPA-UHFFFAOYSA-N
XLogP3.30
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.73
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]benzamide (CID 12987323) is 2-chloro-4,5-difluoro-N-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]benzamide is O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(-n2cncn2)cc1F.
What is the InChIKey of 2-chloro-4,5-difluoro-N-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]benzamide?
The InChIKey is ZIDSZZALRUEPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N5O2/c17-10-5-12(19)11(18)4-9(10)15(26)24-16(27)23-14-2-1-8(3-13(14)20)25-7-21-6-22-25/h1-7H,(H2,23,24,26,27).
What are the key properties of 2-chloro-4,5-difluoro-N-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]benzamide?
2-chloro-4,5-difluoro-N-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]benzamide has a molecular weight of 395.73 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-[[2-fluoro-4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]benzamide is sourced from PubChem (CID 12987323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).