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

C19H25N3O2S — CID 3168297

IUPACethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C19H25N3O2S/c1-2-24-17(23)14-25-19-21-20-18(16-11-7-4-8-12-16)22(19)13-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3
InChIKeyRGKNOGRVXVQZCY-UHFFFAOYSA-N
MW359.50 g/mol
LogP4.03
Rot. Bonds7

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

ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 3168297) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID3168297
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Nameethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C19H25N3O2S/c1-2-24-17(23)14-25-19-21-20-18(16-11-7-4-8-12-16)22(19)13-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3
InChIKeyRGKNOGRVXVQZCY-UHFFFAOYSA-N
XLogP4.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7903976
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78785588
2-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N,N-dimethylacetamide
CID 17477978
3-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-ethylamino]propanoic acid
CID 120516768
ethyl 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135340269
butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78764261
(2R)-2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 25319565
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-ethoxypropylcarbamoyl)acetamide
CID 7442827
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 7989086

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 3168297) is ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(C2CCCCC2)n1Cc1ccccc1.
What is the InChIKey of ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is RGKNOGRVXVQZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-2-24-17(23)14-25-19-21-20-18(16-11-7-4-8-12-16)22(19)13-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3.
What are the key properties of ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 359.50 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 3168297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).