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

C22H26N4O2S — CID 2546392

IUPAC2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)NCCC(C)C)n2-c2ccccc2)c1
InChIInChI=1S/C22H26N4O2S/c1-16(2)12-13-23-20(27)15-29-22-25-24-21(17-8-7-11-19(14-17)28-3)26(22)18-9-5-4-6-10-18/h4-11,14,16H,12-13,15H2,1-3H3,(H,23,27)
InChIKeyYIGLTJQUFQNCCR-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.20
Rot. Bonds9

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

2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide (PubChem CID 2546392) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
PubChem CID2546392
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)NCCC(C)C)n2-c2ccccc2)c1
InChIInChI=1S/C22H26N4O2S/c1-16(2)12-13-23-20(27)15-29-22-25-24-21(17-8-7-11-19(14-17)28-3)26(22)18-9-5-4-6-10-18/h4-11,14,16H,12-13,15H2,1-3H3,(H,23,27)
InChIKeyYIGLTJQUFQNCCR-UHFFFAOYSA-N
XLogP4.20
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylbutyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741662
N-(3,3-diphenylpropyl)-4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42741712
N-(cyclohexylmethyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782944
3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 31490570
N-cyclohexyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1103616
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500733
N-(2-hydroxyethyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46267489
N-(2,6-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4261104
N-(1,3-benzothiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45007406
N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631042
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 2216249
N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 37137588

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide (CID 2546392) is 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide is COc1cccc(-c2nnc(SCC(=O)NCCC(C)C)n2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
The InChIKey is YIGLTJQUFQNCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-16(2)12-13-23-20(27)15-29-22-25-24-21(17-8-7-11-19(14-17)28-3)26(22)18-9-5-4-6-10-18/h4-11,14,16H,12-13,15H2,1-3H3,(H,23,27).
What are the key properties of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide?
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide has a molecular weight of 410.54 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 2546392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).