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

C20H26N4O3S — CID 8629051

IUPACethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)Nc2ccccc2)n1C1CCCCC1
InChIInChI=1S/C20H26N4O3S/c1-2-27-19(26)13-17-22-23-20(24(17)16-11-7-4-8-12-16)28-14-18(25)21-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,21,25)
InChIKeyCZPPVNBTZGMPSH-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.62
Rot. Bonds8

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

ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate (PubChem CID 8629051) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate
PubChem CID8629051
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Nameethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)Nc2ccccc2)n1C1CCCCC1
InChIInChI=1S/C20H26N4O3S/c1-2-27-19(26)13-17-22-23-20(24(17)16-11-7-4-8-12-16)28-14-18(25)21-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,21,25)
InChIKeyCZPPVNBTZGMPSH-UHFFFAOYSA-N
XLogP3.62
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 2-[4-cyclohexyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629084
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-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629150
4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7042761
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 989356
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
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 8970207
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4878707
N-(4-bromophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16516706
2-[[2-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 3143482
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 7416963
2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17263715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate (CID 8629051) is ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCC(=O)Nc2ccccc2)n1C1CCCCC1.
What is the InChIKey of ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is CZPPVNBTZGMPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-2-27-19(26)13-17-22-23-20(24(17)16-11-7-4-8-12-16)28-14-18(25)21-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,21,25).
What are the key properties of ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 402.52 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-cyclohexyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 8629051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).