3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide

C16H13FN4O — CID 30873239

IUPAC3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)c1cccc(F)c1
InChIInChI=1S/C16H13FN4O/c17-14-3-1-2-13(8-14)16(22)20-15-6-4-12(5-7-15)9-21-11-18-10-19-21/h1-8,10-11H,9H2,(H,20,22)
InChIKeyIIIQBLJDSHFLST-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.72
Rot. Bonds4

About 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide

3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide (PubChem CID 30873239) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
PubChem CID30873239
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)c1cccc(F)c1
InChIInChI=1S/C16H13FN4O/c17-14-3-1-2-13(8-14)16(22)20-15-6-4-12(5-7-15)9-21-11-18-10-19-21/h1-8,10-11H,9H2,(H,20,22)
InChIKeyIIIQBLJDSHFLST-UHFFFAOYSA-N
XLogP2.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide (CID 30873239) is 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide is O=C(Nc1ccc(Cn2cncn2)cc1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide?
The InChIKey is IIIQBLJDSHFLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O/c17-14-3-1-2-13(8-14)16(22)20-15-6-4-12(5-7-15)9-21-11-18-10-19-21/h1-8,10-11H,9H2,(H,20,22).
What are the key properties of 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide?
3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide has a molecular weight of 296.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 30873239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).