N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H32N4OS — CID 18291862

About N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 18291862) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 18291862
• Molecular Formula: C22H32N4OS
• Molecular Weight: 400.59 g/mol
• Exact Mass: 400.23
• IUPAC Name: N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CC(Sc1n[nH]c(CCC2CCCC2)n1)C(=O)Nc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C22H32N4OS/c1-15(20(27)23-18-12-10-17(11-13-18)22(2,3)4)28-21-24-19(25-26-21)14-9-16-7-5-6-8-16/h10-13,15-16H,5-9,14H2,1-4H3,(H,23,27)(H,24,25,26)
• InChIKey: VFXXVAXRJFRXIE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 18291862) is N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1n[nH]c(CCC2CCCC2)n1)C(=O)Nc1ccc(C(C)(C)C)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is VFXXVAXRJFRXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-15(20(27)23-18-12-10-17(11-13-18)22(2,3)4)28-21-24-19(25-26-21)14-9-16-7-5-6-8-16/h10-13,15-16H,5-9,14H2,1-4H3,(H,23,27)(H,24,25,26).

What are the key properties of N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 400.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 18291862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).