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

C24H26N6O2S — CID 53127757

IUPAC2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cn(C)nc1-c1ccc(C)cc1
InChIInChI=1S/C24H26N6O2S/c1-5-30-23(20-14-29(3)28-22(20)17-8-6-16(2)7-9-17)26-27-24(30)33-15-21(31)25-18-10-12-19(32-4)13-11-18/h6-14H,5,15H2,1-4H3,(H,25,31)
InChIKeyOMLITUVNQOAQAD-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.41
Rot. Bonds8

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

2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 53127757) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID53127757
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cn(C)nc1-c1ccc(C)cc1
InChIInChI=1S/C24H26N6O2S/c1-5-30-23(20-14-29(3)28-22(20)17-8-6-16(2)7-9-17)26-27-24(30)33-15-21(31)25-18-10-12-19(32-4)13-11-18/h6-14H,5,15H2,1-4H3,(H,25,31)
InChIKeyOMLITUVNQOAQAD-UHFFFAOYSA-N
XLogP4.41
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-ethyl-5-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 53127723
N-(3,5-dimethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127750
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880390
2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53127880
2-[[5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19729228
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1301033
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 19729660
2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 53127830
N-cyclopentyl-2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127785
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4025798
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127734
ethyl 4-[[2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16880386

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 53127757) is 2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cn(C)nc1-c1ccc(C)cc1.
What is the InChIKey of 2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is OMLITUVNQOAQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-5-30-23(20-14-29(3)28-22(20)17-8-6-16(2)7-9-17)26-27-24(30)33-15-21(31)25-18-10-12-19(32-4)13-11-18/h6-14H,5,15H2,1-4H3,(H,25,31).
What are the key properties of 2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 462.58 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 53127757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).