ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

C17H22N4O2S — CID 1155039

IUPACethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2cccnc2)n1C1CCCCC1
InChIInChI=1S/C17H22N4O2S/c1-2-23-15(22)12-24-17-20-19-16(13-7-6-10-18-11-13)21(17)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12H2,1H3
InChIKeyNLCLYISTOBHJTD-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.50
Rot. Bonds6

About ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate

ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 1155039) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID1155039
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Nameethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2cccnc2)n1C1CCCCC1
InChIInChI=1S/C17H22N4O2S/c1-2-23-15(22)12-24-17-20-19-16(13-7-6-10-18-11-13)21(17)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12H2,1H3
InChIKeyNLCLYISTOBHJTD-UHFFFAOYSA-N
XLogP3.50
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 8917020
N-cyclopentyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8916350
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8916607
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8917114
cyclohexyl 2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3181235
2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1155103
cyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1150178
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8917296
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 8917372
N-cyclohexyl-2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41322725
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8917309
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11934792

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 1155039) is ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2cccnc2)n1C1CCCCC1.
What is the InChIKey of ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is NLCLYISTOBHJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-23-15(22)12-24-17-20-19-16(13-7-6-10-18-11-13)21(17)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12H2,1H3.
What are the key properties of ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 346.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 1155039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).