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

C23H26N4OS — CID 40681597

IUPAC2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
SMILESCCc1ccc(CN(C)C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H26N4OS/c1-3-17-9-11-18(12-10-17)15-26(2)21(28)16-29-23-25-24-22(19-13-14-19)27(23)20-7-5-4-6-8-20/h4-12,19H,3,13-16H2,1-2H3
InChIKeyIIHVFEPQZVKMCG-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.46
Rot. Bonds8

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

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide (PubChem CID 40681597) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
PubChem CID40681597
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
SMILESCCc1ccc(CN(C)C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H26N4OS/c1-3-17-9-11-18(12-10-17)15-26(2)21(28)16-29-23-25-24-22(19-13-14-19)27(23)20-7-5-4-6-8-20/h4-12,19H,3,13-16H2,1-2H3
InChIKeyIIHVFEPQZVKMCG-UHFFFAOYSA-N
XLogP4.46
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-cyclopropyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075190
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2086175
N-benzyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2636392
N-cyclopropyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 87018572
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
CID 2105404
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 9142166
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 27208163
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 1445645
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 7665858
1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2637094
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 8644788

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide (CID 40681597) is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide is CCc1ccc(CN(C)C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The InChIKey is IIHVFEPQZVKMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-3-17-9-11-18(12-10-17)15-26(2)21(28)16-29-23-25-24-22(19-13-14-19)27(23)20-7-5-4-6-8-20/h4-12,19H,3,13-16H2,1-2H3.
What are the key properties of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide has a molecular weight of 406.56 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-ethylphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 40681597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).