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

C23H24N6OS — CID 53127880

IUPAC2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cn(C)nc1-c1ccccc1
InChIInChI=1S/C23H24N6OS/c1-4-29-22(19-14-28(3)27-21(19)17-10-6-5-7-11-17)25-26-23(29)31-15-20(30)24-18-12-8-9-16(2)13-18/h5-14H,4,15H2,1-3H3,(H,24,30)
InChIKeySSPMBYLHCIZGAB-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.40
Rot. Bonds7

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

2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 53127880) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID53127880
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC Name2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cn(C)nc1-c1ccccc1
InChIInChI=1S/C23H24N6OS/c1-4-29-22(19-14-28(3)27-21(19)17-10-6-5-7-11-17)25-26-23(29)31-15-20(30)24-18-12-8-9-16(2)13-18/h5-14H,4,15H2,1-3H3,(H,24,30)
InChIKeySSPMBYLHCIZGAB-UHFFFAOYSA-N
XLogP4.40
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53127879
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
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
2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 53127830
N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127800
N-(3-acetamidophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880389
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
2-[[5-[3-(dihydroxymethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 146616453
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4023841
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
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-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127938

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 53127880) is 2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cn(C)nc1-c1ccccc1.
What is the InChIKey of 2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is SSPMBYLHCIZGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS/c1-4-29-22(19-14-28(3)27-21(19)17-10-6-5-7-11-17)25-26-23(29)31-15-20(30)24-18-12-8-9-16(2)13-18/h5-14H,4,15H2,1-3H3,(H,24,30).
What are the key properties of 2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 432.55 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 53127880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).