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

C26H26N4O2S — CID 112782323

IUPAC2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NC(C)c3ccccc3)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C26H26N4O2S/c1-18-8-7-11-21(16-18)25-28-29-26(30(25)22-12-14-23(32-3)15-13-22)33-17-24(31)27-19(2)20-9-5-4-6-10-20/h4-16,19H,17H2,1-3H3,(H,27,31)
InChIKeyRKXRQURGSKOIKJ-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.22
Rot. Bonds8

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

2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 112782323) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
PubChem CID112782323
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NC(C)c3ccccc3)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C26H26N4O2S/c1-18-8-7-11-21(16-18)25-28-29-26(30(25)22-12-14-23(32-3)15-13-22)33-17-24(31)27-19(2)20-9-5-4-6-10-20/h4-16,19H,17H2,1-3H3,(H,27,31)
InChIKeyRKXRQURGSKOIKJ-UHFFFAOYSA-N
XLogP5.22
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.22
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-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781801
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2044546
N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3814893
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2525075
N-(2,6-diethylphenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782317
N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631042
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
N-(1,2-diphenylethyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5174557
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 112782327
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 16549228

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide (CID 112782323) is 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is COc1ccc(-n2c(SCC(=O)NC(C)c3ccccc3)nnc2-c2cccc(C)c2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The InChIKey is RKXRQURGSKOIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18-8-7-11-21(16-18)25-28-29-26(30(25)22-12-14-23(32-3)15-13-22)33-17-24(31)27-19(2)20-9-5-4-6-10-20/h4-16,19H,17H2,1-3H3,(H,27,31).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 458.59 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 112782323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).