2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide

C26H26N4OS — CID 16514278

IUPAC2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)NC(C)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C26H26N4OS/c1-18-8-7-11-24(16-18)30-20(3)28-29-26(30)32-17-25(31)27-19(2)21-12-14-23(15-13-21)22-9-5-4-6-10-22/h4-16,19H,17H2,1-3H3,(H,27,31)
InChIKeyAMQOORJYSNOVOY-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.52
Rot. Bonds7

About 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide

2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide (PubChem CID 16514278) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide
PubChem CID16514278
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)NC(C)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C26H26N4OS/c1-18-8-7-11-24(16-18)30-20(3)28-29-26(30)32-17-25(31)27-19(2)21-12-14-23(15-13-21)22-9-5-4-6-10-22/h4-16,19H,17H2,1-3H3,(H,27,31)
InChIKeyAMQOORJYSNOVOY-UHFFFAOYSA-N
XLogP5.52
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7257168
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18081756
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9458460
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 112782323
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7528566
N-[(2R)-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40584246
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 9458424
ethyl N-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7257180
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 21013913
2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 51934836
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 42902692

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide?
The IUPAC name of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide (CID 16514278) is 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide is Cc1cccc(-n2c(C)nnc2SCC(=O)NC(C)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide?
The InChIKey is AMQOORJYSNOVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-18-8-7-11-24(16-18)30-20(3)28-29-26(30)32-17-25(31)27-19(2)21-12-14-23(15-13-21)22-9-5-4-6-10-22/h4-16,19H,17H2,1-3H3,(H,27,31).
What are the key properties of 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide?
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide has a molecular weight of 442.59 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide is sourced from PubChem (CID 16514278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).