2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide

C25H24N4O2S — CID 112782344

IUPAC2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
SMILESCOc1ccccc1-c1nnc(SC(C(=O)Nc2ccc(C)cc2)c2ccccc2)n1C
InChIInChI=1S/C25H24N4O2S/c1-17-13-15-19(16-14-17)26-24(30)22(18-9-5-4-6-10-18)32-25-28-27-23(29(25)2)20-11-7-8-12-21(20)31-3/h4-16,22H,1-3H3,(H,26,30)
InChIKeySZVIKPUXZMTPGQ-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.27
Rot. Bonds7

About 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide

2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide (PubChem CID 112782344) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
PubChem CID112782344
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
SMILESCOc1ccccc1-c1nnc(SC(C(=O)Nc2ccc(C)cc2)c2ccccc2)n1C
InChIInChI=1S/C25H24N4O2S/c1-17-13-15-19(16-14-17)26-24(30)22(18-9-5-4-6-10-18)32-25-28-27-23(29(25)2)20-11-7-8-12-21(20)31-3/h4-16,22H,1-3H3,(H,26,30)
InChIKeySZVIKPUXZMTPGQ-UHFFFAOYSA-N
XLogP5.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4675162
(2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 7897395
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 112782350
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,2-diphenylacetamide
CID 46658544
N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 5201230
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 42972867
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)-2-phenylacetamide
CID 16535961
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 42963704
1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 3988594
(2R)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 40985078
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 112782360
(2S)-2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 2647216

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide?
The IUPAC name of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide (CID 112782344) is 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide is COc1ccccc1-c1nnc(SC(C(=O)Nc2ccc(C)cc2)c2ccccc2)n1C.
What is the InChIKey of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide?
The InChIKey is SZVIKPUXZMTPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17-13-15-19(16-14-17)26-24(30)22(18-9-5-4-6-10-18)32-25-28-27-23(29(25)2)20-11-7-8-12-21(20)31-3/h4-16,22H,1-3H3,(H,26,30).
What are the key properties of 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide?
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide has a molecular weight of 444.56 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 112782344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).