N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H31N5O2S — CID 17019668

About N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 17019668) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 17019668
• Molecular Formula: C22H31N5O2S
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.22
• IUPAC Name: N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SC(C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C22H31N5O2S/c1-4-27-19(14-20(28)23-18-12-10-15(2)11-13-18)25-26-22(27)30-16(3)21(29)24-17-8-6-5-7-9-17/h10-13,16-17H,4-9,14H2,1-3H3,(H,23,28)(H,24,29)
• InChIKey: MWXBJJTZPKPUBN-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 17019668) is N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SC(C)C(=O)NC1CCCCC1.

What is the InChIKey of N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is MWXBJJTZPKPUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-4-27-19(14-20(28)23-18-12-10-15(2)11-13-18)25-26-22(27)30-16(3)21(29)24-17-8-6-5-7-9-17/h10-13,16-17H,4-9,14H2,1-3H3,(H,23,28)(H,24,29).

What are the key properties of N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 429.59 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 17019668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).