2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide

C22H24N4O2S — CID 2474112

IUPAC2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide
SMILESCc1cc(CNC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc(C)c1O
InChIInChI=1S/C22H24N4O2S/c1-14-10-16(11-15(2)20(14)28)12-23-19(27)13-29-22-25-24-21(17-8-9-17)26(22)18-6-4-3-5-7-18/h3-7,10-11,17,28H,8-9,12-13H2,1-2H3,(H,23,27)
InChIKeyIYNXCRXJRBQWPO-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.88
Rot. Bonds7

About 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide (PubChem CID 2474112) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide
PubChem CID2474112
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide
SMILESCc1cc(CNC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc(C)c1O
InChIInChI=1S/C22H24N4O2S/c1-14-10-16(11-15(2)20(14)28)12-23-19(27)13-29-22-25-24-21(17-8-9-17)26(22)18-6-4-3-5-7-18/h3-7,10-11,17,28H,8-9,12-13H2,1-2H3,(H,23,27)
InChIKeyIYNXCRXJRBQWPO-UHFFFAOYSA-N
XLogP3.88
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide with MolForge

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Related Compounds

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27940495
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CID 31167035
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 31166980
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 2085678
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 40585673
N-(2-bromo-4-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 35985260
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 40585542
N-[cyclopropyl(phenyl)methyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55525877
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 45010658
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 33367434
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
N-benzyl-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide (CID 2474112) is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide is Cc1cc(CNC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc(C)c1O.
What is the InChIKey of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide?
The InChIKey is IYNXCRXJRBQWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14-10-16(11-15(2)20(14)28)12-23-19(27)13-29-22-25-24-21(17-8-9-17)26(22)18-6-4-3-5-7-18/h3-7,10-11,17,28H,8-9,12-13H2,1-2H3,(H,23,27).
What are the key properties of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide?
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide has a molecular weight of 408.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide is sourced from PubChem (CID 2474112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).