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

C23H26N4O4S — CID 27940495

IUPAC2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H26N4O4S/c1-29-18-11-15(12-19(30-2)21(18)31-3)13-24-20(28)14-32-23-26-25-22(16-9-10-16)27(23)17-7-5-4-6-8-17/h4-8,11-12,16H,9-10,13-14H2,1-3H3,(H,24,28)
InChIKeyGKXIBNPVDXLUDF-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.58
Rot. Bonds10

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

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 27940495) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID27940495
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H26N4O4S/c1-29-18-11-15(12-19(30-2)21(18)31-3)13-24-20(28)14-32-23-26-25-22(16-9-10-16)27(23)17-7-5-4-6-8-17/h4-8,11-12,16H,9-10,13-14H2,1-3H3,(H,24,28)
InChIKeyGKXIBNPVDXLUDF-UHFFFAOYSA-N
XLogP3.58
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide
CID 2474112
N-(cyclopropylmethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 35985763
N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137184
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28921955
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 60529200
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17396066
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34436819
N-[cyclopropyl(phenyl)methyl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55525877
N-phenyl-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3166873

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (CID 27940495) is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(CNC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is GKXIBNPVDXLUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-29-18-11-15(12-19(30-2)21(18)31-3)13-24-20(28)14-32-23-26-25-22(16-9-10-16)27(23)17-7-5-4-6-8-17/h4-8,11-12,16H,9-10,13-14H2,1-3H3,(H,24,28).
What are the key properties of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 454.55 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(3,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 27940495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).