4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide

C24H21FN4OS — CID 155554213

IUPAC4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide
SMILESCc1nnc(SCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)n1Cc1ccccc1
InChIInChI=1S/C24H21FN4OS/c1-17-27-28-24(29(17)15-18-5-3-2-4-6-18)31-16-19-7-9-20(10-8-19)23(30)26-22-13-11-21(25)12-14-22/h2-14H,15-16H2,1H3,(H,26,30)
InChIKeyZFOORHATDWUXCE-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.32
Rot. Bonds7

About 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide

4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide (PubChem CID 155554213) has the molecular formula C24H21FN4OS and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide
PubChem CID155554213
Molecular FormulaC24H21FN4OS
Molecular Weight432.52 g/mol
Exact Mass432.14
IUPAC Name4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide
SMILESCc1nnc(SCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)n1Cc1ccccc1
InChIInChI=1S/C24H21FN4OS/c1-17-27-28-24(29(17)15-18-5-3-2-4-6-18)31-16-19-7-9-20(10-8-19)23(30)26-22-13-11-21(25)12-14-22/h2-14H,15-16H2,1H3,(H,26,30)
InChIKeyZFOORHATDWUXCE-UHFFFAOYSA-N
XLogP5.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide (CID 155554213) is 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide is Cc1nnc(SCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)n1Cc1ccccc1.
What is the InChIKey of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is ZFOORHATDWUXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4OS/c1-17-27-28-24(29(17)15-18-5-3-2-4-6-18)31-16-19-7-9-20(10-8-19)23(30)26-22-13-11-21(25)12-14-22/h2-14H,15-16H2,1H3,(H,26,30).
What are the key properties of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 432.52 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 155554213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).