(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

C21H27N3OS — CID 7814504

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

(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (PubChem CID 7814504) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
• PubChem CID: 7814504
• Molecular Formula: C21H27N3OS
• Molecular Weight: 369.53 g/mol
• Exact Mass: 369.19
• IUPAC Name: (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
• SMILES: C=CCn1c(S[C@@H]2CCCCC2=O)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C21H27N3OS/c1-5-14-24-19(15-10-12-16(13-11-15)21(2,3)4)22-23-20(24)26-18-9-7-6-8-17(18)25/h5,10-13,18H,1,6-9,14H2,2-4H3/t18-/m1/s1
• InChIKey: VQVGBJAYENIWMU-GOSISDBHSA-N
• XLogP: 5.03
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
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]cyclohexan-1-one?

The IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one (CID 7814504) is (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one.

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

The canonical SMILES for (2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one is C=CCn1c(S[C@@H]2CCCCC2=O)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]cyclohexan-1-one?

The InChIKey is VQVGBJAYENIWMU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-5-14-24-19(15-10-12-16(13-11-15)21(2,3)4)22-23-20(24)26-18-9-7-6-8-17(18)25/h5,10-13,18H,1,6-9,14H2,2-4H3/t18-/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]cyclohexan-1-one?

(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 369.53 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 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]cyclohexan-1-one is sourced from PubChem (CID 7814504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).