N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C25H31N5O2S — CID 16567095

About N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 16567095) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 16567095
• Molecular Formula: C25H31N5O2S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.22
• IUPAC Name: N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CCOc1ccc(NC(=O)C(C)Sc2nnc(-c3cccnc3)n2C2CCCCC2C)cc1
• InChI: InChI=1S/C25H31N5O2S/c1-4-32-21-13-11-20(12-14-21)27-24(31)18(3)33-25-29-28-23(19-9-7-15-26-16-19)30(25)22-10-6-5-8-17(22)2/h7,9,11-18,22H,4-6,8,10H2,1-3H3,(H,27,31)
• InChIKey: MRJBYYRHBXRDIV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 16567095) is N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCOc1ccc(NC(=O)C(C)Sc2nnc(-c3cccnc3)n2C2CCCCC2C)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is MRJBYYRHBXRDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-4-32-21-13-11-20(12-14-21)27-24(31)18(3)33-25-29-28-23(19-9-7-15-26-16-19)30(25)22-10-6-5-8-17(22)2/h7,9,11-18,22H,4-6,8,10H2,1-3H3,(H,27,31).

What are the key properties of N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 465.62 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 16567095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).