N-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C17H15FN4OS — CID 29440835

IUPACN-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1F
InChIInChI=1S/C17H15FN4OS/c1-11-2-7-14(8-15(11)18)21-16(23)13-5-3-12(4-6-13)9-24-17-19-10-20-22-17/h2-8,10H,9H2,1H3,(H,21,23)(H,19,20,22)
InChIKeyGGSAKCLZHUBLNI-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.80
Rot. Bonds5

About N-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 29440835) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID29440835
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC NameN-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1F
InChIInChI=1S/C17H15FN4OS/c1-11-2-7-14(8-15(11)18)21-16(23)13-5-3-12(4-6-13)9-24-17-19-10-20-22-17/h2-8,10H,9H2,1H3,(H,21,23)(H,19,20,22)
InChIKeyGGSAKCLZHUBLNI-UHFFFAOYSA-N
XLogP3.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 29440835) is N-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is GGSAKCLZHUBLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-11-2-7-14(8-15(11)18)21-16(23)13-5-3-12(4-6-13)9-24-17-19-10-20-22-17/h2-8,10H,9H2,1H3,(H,21,23)(H,19,20,22).
What are the key properties of N-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 342.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 29440835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).