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

C22H31N5O2S — CID 8938930

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

(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide (PubChem CID 8938930) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 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-ylcarbamoyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
• PubChem CID: 8938930
• Molecular Formula: C22H31N5O2S
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.22
• IUPAC Name: (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
• SMILES: C=CCn1c(S[C@H](C)C(=O)NC(=O)NC(C)C)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C22H31N5O2S/c1-8-13-27-18(16-9-11-17(12-10-16)22(5,6)7)25-26-21(27)30-15(4)19(28)24-20(29)23-14(2)3/h8-12,14-15H,1,13H2,2-7H3,(H2,23,24,28,29)/t15-/m1/s1
• InChIKey: ZTHROKQGCWBBMM-OAHLLOKOSA-N
• XLogP: 4.14
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-ylcarbamoyl)propanamide?

The IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide (CID 8938930) is (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide.

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-ylcarbamoyl)propanamide?

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

The InChIKey is ZTHROKQGCWBBMM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-8-13-27-18(16-9-11-17(12-10-16)22(5,6)7)25-26-21(27)30-15(4)19(28)24-20(29)23-14(2)3/h8-12,14-15H,1,13H2,2-7H3,(H2,23,24,28,29)/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-ylcarbamoyl)propanamide?

(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide has a molecular weight of 429.59 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-ylcarbamoyl)propanamide is sourced from PubChem (CID 8938930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).