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

C25H23FN4OS — CID 155551349

IUPAC4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide
SMILESCCc1nnc(SCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)n1Cc1ccccc1
InChIInChI=1S/C25H23FN4OS/c1-2-23-28-29-25(30(23)16-18-6-4-3-5-7-18)32-17-19-8-10-20(11-9-19)24(31)27-22-14-12-21(26)13-15-22/h3-15H,2,16-17H2,1H3,(H,27,31)
InChIKeyFDRUWELMXFLYSG-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.57
Rot. Bonds8

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

4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide (PubChem CID 155551349) has the molecular formula C25H23FN4OS and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide
PubChem CID155551349
Molecular FormulaC25H23FN4OS
Molecular Weight446.55 g/mol
Exact Mass446.16
IUPAC Name4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide
SMILESCCc1nnc(SCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)n1Cc1ccccc1
InChIInChI=1S/C25H23FN4OS/c1-2-23-28-29-25(30(23)16-18-6-4-3-5-7-18)32-17-19-8-10-20(11-9-19)24(31)27-22-14-12-21(26)13-15-22/h3-15H,2,16-17H2,1H3,(H,27,31)
InChIKeyFDRUWELMXFLYSG-UHFFFAOYSA-N
XLogP5.57
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
N-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
N-(4-Acetyl-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3215008
4-[[2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7664767
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
2-Fluoro-N-{4-[2-(4-methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-phenyl}-benzamide
CID 1439383
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
2-[5-(2-Amino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 650994
Methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 660385
{[4-methyl-5-(3-{[(2-methylphenyl)carbonyl]amino}phenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 660543
2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 844173

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide (CID 155551349) is 4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide is CCc1nnc(SCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)n1Cc1ccccc1.
What is the InChIKey of 4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is FDRUWELMXFLYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4OS/c1-2-23-28-29-25(30(23)16-18-6-4-3-5-7-18)32-17-19-8-10-20(11-9-19)24(31)27-22-14-12-21(26)13-15-22/h3-15H,2,16-17H2,1H3,(H,27,31).
What are the key properties of 4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 446.55 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 155551349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).