2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide

C25H24N4O2S — CID 46658544

IUPAC2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide
SMILESCCn1c(SC(C(=O)Nc2ccccc2)c2ccccc2)nnc1-c1ccccc1OC
InChIInChI=1S/C25H24N4O2S/c1-3-29-23(20-16-10-11-17-21(20)31-2)27-28-25(29)32-22(18-12-6-4-7-13-18)24(30)26-19-14-8-5-9-15-19/h4-17,22H,3H2,1-2H3,(H,26,30)
InChIKeyJLYNJPYDAHGBRK-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.45
Rot. Bonds8

About 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide

2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide (PubChem CID 46658544) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide
PubChem CID46658544
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide
SMILESCCn1c(SC(C(=O)Nc2ccccc2)c2ccccc2)nnc1-c1ccccc1OC
InChIInChI=1S/C25H24N4O2S/c1-3-29-23(20-16-10-11-17-21(20)31-2)27-28-25(29)32-22(18-12-6-4-7-13-18)24(30)26-19-14-8-5-9-15-19/h4-17,22H,3H2,1-2H3,(H,26,30)
InChIKeyJLYNJPYDAHGBRK-UHFFFAOYSA-N
XLogP5.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42972867
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 112782344
(2R)-N-(4-chlorophenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2519910
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4675162
(2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 2548330
2-[[4-benzyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 3168284
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 3926139
(2R)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7516013
N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42902171
N-benzyl-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458256
N-cyclopropyl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46824400
(1S)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 42187643

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide?
The IUPAC name of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide (CID 46658544) is 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide?
The canonical SMILES for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide is CCn1c(SC(C(=O)Nc2ccccc2)c2ccccc2)nnc1-c1ccccc1OC.
What is the InChIKey of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide?
The InChIKey is JLYNJPYDAHGBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-3-29-23(20-16-10-11-17-21(20)31-2)27-28-25(29)32-22(18-12-6-4-7-13-18)24(30)26-19-14-8-5-9-15-19/h4-17,22H,3H2,1-2H3,(H,26,30).
What are the key properties of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide?
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide has a molecular weight of 444.56 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide is sourced from PubChem (CID 46658544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).