N-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide

C16H12ClFN4O — CID 46394863

IUPACN-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc(Cn2cncn2)c1
InChIInChI=1S/C16H12ClFN4O/c17-14-7-13(4-5-15(14)18)21-16(23)12-3-1-2-11(6-12)8-22-10-19-9-20-22/h1-7,9-10H,8H2,(H,21,23)
InChIKeyJQMRGAMEQSXYGS-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.37
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide

N-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 46394863) has the molecular formula C16H12ClFN4O and a molecular weight of 330.75 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID46394863
Molecular FormulaC16H12ClFN4O
Molecular Weight330.75 g/mol
Exact Mass330.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc(Cn2cncn2)c1
InChIInChI=1S/C16H12ClFN4O/c17-14-7-13(4-5-15(14)18)21-16(23)12-3-1-2-11(6-12)8-22-10-19-9-20-22/h1-7,9-10H,8H2,(H,21,23)
InChIKeyJQMRGAMEQSXYGS-UHFFFAOYSA-N
XLogP3.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide (CID 46394863) is N-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide is O=C(Nc1ccc(F)c(Cl)c1)c1cccc(Cn2cncn2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is JQMRGAMEQSXYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O/c17-14-7-13(4-5-15(14)18)21-16(23)12-3-1-2-11(6-12)8-22-10-19-9-20-22/h1-7,9-10H,8H2,(H,21,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide?
N-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 330.75 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 46394863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).