(2R)-2-[[5-(4-tert-butylphenyl)-4-[(2R)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H36N4OS — CID 2578192

About (2R)-2-[[5-(4-tert-butylphenyl)-4-[(2R)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-2-[[5-(4-tert-butylphenyl)-4-[(2R)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2578192) has the molecular formula C23H36N4OS and a molecular weight of 416.64 g/mol. Its IUPAC name is (2R)-2-[[5-(4-tert-butylphenyl)-4-[(2R)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-(4-tert-butylphenyl)-4-[(2R)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 2578192
• Molecular Formula: C23H36N4OS
• Molecular Weight: 416.64 g/mol
• Exact Mass: 416.26
• IUPAC Name: (2R)-2-[[5-(4-tert-butylphenyl)-4-[(2R)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CCCCC[C@@H](C)Cn1c(S[C@H](C)C(N)=O)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C23H36N4OS/c1-7-8-9-10-16(2)15-27-21(25-26-22(27)29-17(3)20(24)28)18-11-13-19(14-12-18)23(4,5)6/h11-14,16-17H,7-10,15H2,1-6H3,(H2,24,28)/t16-,17-/m1/s1
• InChIKey: BAYRVLYAYLHVHU-IAGOWNOFSA-N
• XLogP: 5.42
• TPSA: 73.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.64
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-4-[(2R)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2578192) is (2R)-2-[[5-(4-tert-butylphenyl)-4-[(2R)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for (2R)-2-[[5-(4-tert-butylphenyl)-4-[(2R)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCCCC[C@@H](C)Cn1c(S[C@H](C)C(N)=O)nnc1-c1ccc(C(C)(C)C)cc1.

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

The InChIKey is BAYRVLYAYLHVHU-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H36N4OS/c1-7-8-9-10-16(2)15-27-21(25-26-22(27)29-17(3)20(24)28)18-11-13-19(14-12-18)23(4,5)6/h11-14,16-17H,7-10,15H2,1-6H3,(H2,24,28)/t16-,17-/m1/s1.

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

(2R)-2-[[5-(4-tert-butylphenyl)-4-[(2R)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 416.64 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-(4-tert-butylphenyl)-4-[(2R)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2578192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).