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

C21H27N3O4S — CID 8629082

IUPACethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)c2ccccc2OC)n1C1CCCCC1
InChIInChI=1S/C21H27N3O4S/c1-3-28-20(26)13-19-22-23-21(24(19)15-9-5-4-6-10-15)29-14-17(25)16-11-7-8-12-18(16)27-2/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3
InChIKeyWCSZGTROSPFBMN-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.87
Rot. Bonds9

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

ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate (PubChem CID 8629082) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
PubChem CID8629082
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Nameethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)c2ccccc2OC)n1C1CCCCC1
InChIInChI=1S/C21H27N3O4S/c1-3-28-20(26)13-19-22-23-21(24(19)15-9-5-4-6-10-15)29-14-17(25)16-11-7-8-12-18(16)27-2/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3
InChIKeyWCSZGTROSPFBMN-UHFFFAOYSA-N
XLogP3.87
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629150
ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate
CID 8629051
ethyl 2-[4-cyclohexyl-5-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629210
ethyl 2-[4-cyclohexyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629084
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 16603409
2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 18224821
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methoxyphenyl)ethanone
CID 18098938
2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 25476542
1-(2-methoxyphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16538072
ethyl 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135340269
ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629147
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 27271394

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate (CID 8629082) is ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCC(=O)c2ccccc2OC)n1C1CCCCC1.
What is the InChIKey of ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is WCSZGTROSPFBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-28-20(26)13-19-22-23-21(24(19)15-9-5-4-6-10-15)29-14-17(25)16-11-7-8-12-18(16)27-2/h7-8,11-12,15H,3-6,9-10,13-14H2,1-2H3.
What are the key properties of ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 417.53 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 8629082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).