(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide

C21H30N4OS — CID 9456163

About (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide

(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide (PubChem CID 9456163) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
• PubChem CID: 9456163
• Molecular Formula: C21H30N4OS
• Molecular Weight: 386.57 g/mol
• Exact Mass: 386.21
• IUPAC Name: (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
• SMILES: C=CCn1c(S[C@H](C)C(=O)NC(C)C)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C21H30N4OS/c1-8-13-25-18(16-9-11-17(12-10-16)21(5,6)7)23-24-20(25)27-15(4)19(26)22-14(2)3/h8-12,14-15H,1,13H2,2-7H3,(H,22,26)/t15-/m1/s1
• InChIKey: FGYFTKLKQKDSJM-OAHLLOKOSA-N
• XLogP: 4.43
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.57
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide (CID 9456163) is (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide is C=CCn1c(S[C@H](C)C(=O)NC(C)C)nnc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?

The InChIKey is FGYFTKLKQKDSJM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-8-13-25-18(16-9-11-17(12-10-16)21(5,6)7)23-24-20(25)27-15(4)19(26)22-14(2)3/h8-12,14-15H,1,13H2,2-7H3,(H,22,26)/t15-/m1/s1.

What are the key properties of (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?

(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide has a molecular weight of 386.57 g/mol, XLogP of 4.43, 7 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-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 9456163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).