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

C11H15N5OS — CID 146617272

IUPAC2-[[5-(3,4-dihydropyridin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(N)=O)nnc1C1C=CN=CC1
InChIInChI=1S/C11H15N5OS/c1-2-16-10(8-3-5-13-6-4-8)14-15-11(16)18-7-9(12)17/h3,5-6,8H,2,4,7H2,1H3,(H2,12,17)
InChIKeyNHQXCCFATXZFDI-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.95
Rot. Bonds5

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

2-[[5-(3,4-dihydropyridin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 146617272) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[[5-(3,4-dihydropyridin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dihydropyridin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID146617272
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name2-[[5-(3,4-dihydropyridin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(N)=O)nnc1C1C=CN=CC1
InChIInChI=1S/C11H15N5OS/c1-2-16-10(8-3-5-13-6-4-8)14-15-11(16)18-7-9(12)17/h3,5-6,8H,2,4,7H2,1H3,(H2,12,17)
InChIKeyNHQXCCFATXZFDI-UHFFFAOYSA-N
XLogP0.95
TPSA86.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-iodophenyl)ethanone
CID 8724208
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 855130
N'-acetyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 9378122
2-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642272
1-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78811975
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7907956
2-[(4-ethyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide
CID 2772756
3-(2-bromoprop-2-enylsulfanyl)-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 52727937
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 9378089
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
N-(1-benzofuran-6-yl)-2-[(5-cyclohexa-2,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 146616614
2-[[4-ethyl-5-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27518214

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dihydropyridin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(3,4-dihydropyridin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 146617272) is 2-[[5-(3,4-dihydropyridin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(3,4-dihydropyridin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(3,4-dihydropyridin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(N)=O)nnc1C1C=CN=CC1.
What is the InChIKey of 2-[[5-(3,4-dihydropyridin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NHQXCCFATXZFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c1-2-16-10(8-3-5-13-6-4-8)14-15-11(16)18-7-9(12)17/h3,5-6,8H,2,4,7H2,1H3,(H2,12,17).
What are the key properties of 2-[[5-(3,4-dihydropyridin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-(3,4-dihydropyridin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 265.34 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dihydropyridin-4-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 146617272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).