2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide

C25H24N4O2S — CID 42734330

IUPAC2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NC(C)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C25H24N4O2S/c1-18(19-11-5-3-6-12-19)26-23(30)17-32-25-28-27-24(20-13-7-4-8-14-20)29(25)21-15-9-10-16-22(21)31-2/h3-16,18H,17H2,1-2H3,(H,26,30)
InChIKeyIXWDLFWIIMNDRC-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.91
Rot. Bonds8

About 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide

2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 42734330) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
PubChem CID42734330
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NC(C)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C25H24N4O2S/c1-18(19-11-5-3-6-12-19)26-23(30)17-32-25-28-27-24(20-13-7-4-8-14-20)29(25)21-15-9-10-16-22(21)31-2/h3-16,18H,17H2,1-2H3,(H,26,30)
InChIKeyIXWDLFWIIMNDRC-UHFFFAOYSA-N
XLogP4.91
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41124032
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 4239145
N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42734340
N-[1-(4-chlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780431
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 112782323
N-(4-acetamidophenyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35538299
2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 21156785
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16514103
2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43812865
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2525075
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23996295

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (CID 42734330) is 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is COc1ccccc1-n1c(SCC(=O)NC(C)c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The InChIKey is IXWDLFWIIMNDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-18(19-11-5-3-6-12-19)26-23(30)17-32-25-28-27-24(20-13-7-4-8-14-20)29(25)21-15-9-10-16-22(21)31-2/h3-16,18H,17H2,1-2H3,(H,26,30).
What are the key properties of 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 444.56 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 42734330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).