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

C17H14F2N4O — CID 3232163

IUPAC3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCc1ccc(-c2n[nH]c(CNC(=O)c3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C17H14F2N4O/c1-10-2-4-11(5-3-10)16-21-15(22-23-16)9-20-17(24)12-6-7-13(18)14(19)8-12/h2-8H,9H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyOAVHRASEOVPIKR-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.99
Rot. Bonds4

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

3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 3232163) has the molecular formula C17H14F2N4O and a molecular weight of 328.32 g/mol. Its IUPAC name is 3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID3232163
Molecular FormulaC17H14F2N4O
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCc1ccc(-c2n[nH]c(CNC(=O)c3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C17H14F2N4O/c1-10-2-4-11(5-3-10)16-21-15(22-23-16)9-20-17(24)12-6-7-13(18)14(19)8-12/h2-8H,9H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyOAVHRASEOVPIKR-UHFFFAOYSA-N
XLogP2.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 3232163) is 3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is Cc1ccc(-c2n[nH]c(CNC(=O)c3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of 3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is OAVHRASEOVPIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O/c1-10-2-4-11(5-3-10)16-21-15(22-23-16)9-20-17(24)12-6-7-13(18)14(19)8-12/h2-8H,9H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 328.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 3232163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).