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

C18H22N6OS — CID 4500362

IUPAC2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCn1cc(-c2nnc(SCC(=O)Nc3ccccc3C)n2CC)cn1
InChIInChI=1S/C18H22N6OS/c1-4-23-11-14(10-19-23)17-21-22-18(24(17)5-2)26-12-16(25)20-15-9-7-6-8-13(15)3/h6-11H,4-5,12H2,1-3H3,(H,20,25)
InChIKeySUODRAKYRDTIMF-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.22
Rot. Bonds7

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

2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 4500362) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID4500362
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCn1cc(-c2nnc(SCC(=O)Nc3ccccc3C)n2CC)cn1
InChIInChI=1S/C18H22N6OS/c1-4-23-11-14(10-19-23)17-21-22-18(24(17)5-2)26-12-16(25)20-15-9-7-6-8-13(15)3/h6-11H,4-5,12H2,1-3H3,(H,20,25)
InChIKeySUODRAKYRDTIMF-UHFFFAOYSA-N
XLogP3.22
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 8708498
2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021615
N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1130283
2-[[5-(4-bromothiophen-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4500186
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2193185
N-(2,3-dimethylphenyl)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143125
N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1015118
N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3279121
N-(4-chloro-3-nitrophenyl)-2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4633856
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2937227
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 137058650
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 17469760

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 4500362) is 2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is CCn1cc(-c2nnc(SCC(=O)Nc3ccccc3C)n2CC)cn1.
What is the InChIKey of 2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is SUODRAKYRDTIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-4-23-11-14(10-19-23)17-21-22-18(24(17)5-2)26-12-16(25)20-15-9-7-6-8-13(15)3/h6-11H,4-5,12H2,1-3H3,(H,20,25).
What are the key properties of 2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[4-ethyl-5-(1-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 370.48 g/mol, XLogP of 3.22, 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-ethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 4500362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).