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

C22H29N3O3S — CID 8629150

IUPACethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)c2cc(C)ccc2C)n1C1CCCCC1
InChIInChI=1S/C22H29N3O3S/c1-4-28-21(27)13-20-23-24-22(25(20)17-8-6-5-7-9-17)29-14-19(26)18-12-15(2)10-11-16(18)3/h10-12,17H,4-9,13-14H2,1-3H3
InChIKeyZRPKVZOARRALEB-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.48
Rot. Bonds8

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

ethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate (PubChem CID 8629150) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is ethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
PubChem CID8629150
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Nameethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)c2cc(C)ccc2C)n1C1CCCCC1
InChIInChI=1S/C22H29N3O3S/c1-4-28-21(27)13-20-23-24-22(25(20)17-8-6-5-7-9-17)29-14-19(26)18-12-15(2)10-11-16(18)3/h10-12,17H,4-9,13-14H2,1-3H3
InChIKeyZRPKVZOARRALEB-UHFFFAOYSA-N
XLogP4.48
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 2-[4-cyclohexyl-5-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629082
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-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate
CID 8629051
ethyl 2-[4-cyclohexyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629084
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone
CID 1452203
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 16586157
ethyl 2-[4-cyclohexyl-5-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629147
ethyl 2-[4-cyclohexyl-5-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629266
2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074587
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone
CID 5116710
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 16585896
ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1155039

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate (CID 8629150) is ethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCC(=O)c2cc(C)ccc2C)n1C1CCCCC1.
What is the InChIKey of ethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is ZRPKVZOARRALEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-4-28-21(27)13-20-23-24-22(25(20)17-8-6-5-7-9-17)29-14-19(26)18-12-15(2)10-11-16(18)3/h10-12,17H,4-9,13-14H2,1-3H3.
What are the key properties of ethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 415.56 g/mol, XLogP of 4.48, 8 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-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 8629150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).