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

C23H29N3O3S — CID 8629210

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

ethyl 2-[4-cyclohexyl-5-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate (PubChem CID 8629210) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is ethyl 2-[4-cyclohexyl-5-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-cyclohexyl-5-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
• PubChem CID: 8629210
• Molecular Formula: C23H29N3O3S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.19
• IUPAC Name: ethyl 2-[4-cyclohexyl-5-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
• SMILES: CCOC(=O)Cc1nnc(SCC(=O)c2ccc3c(c2)CCC3)n1C1CCCCC1
• InChI: InChI=1S/C23H29N3O3S/c1-2-29-22(28)14-21-24-25-23(26(21)19-9-4-3-5-10-19)30-15-20(27)18-12-11-16-7-6-8-17(16)13-18/h11-13,19H,2-10,14-15H2,1H3
• InChIKey: NHUFGDURQYCXJC-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 74.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyclohexyl-5-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?

The IUPAC name of 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) is ethyl 2-[4-cyclohexyl-5-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[4-cyclohexyl-5-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[4-cyclohexyl-5-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCC(=O)c2ccc3c(c2)CCC3)n1C1CCCCC1.

What is the InChIKey of ethyl 2-[4-cyclohexyl-5-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?

The InChIKey is NHUFGDURQYCXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-2-29-22(28)14-21-24-25-23(26(21)19-9-4-3-5-10-19)30-15-20(27)18-12-11-16-7-6-8-17(16)13-18/h11-13,19H,2-10,14-15H2,1H3.

What are the key properties of ethyl 2-[4-cyclohexyl-5-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?

ethyl 2-[4-cyclohexyl-5-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 427.57 g/mol, XLogP of 4.35, 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-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 8629210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).