3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate

C32H38N6O3S — CID 139298443

About 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate

3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate (PubChem CID 139298443) has the molecular formula C32H38N6O3S and a molecular weight of 586.76 g/mol. Its IUPAC name is 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate
• PubChem CID: 139298443
• Molecular Formula: C32H38N6O3S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.27
• IUPAC Name: 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate
• SMILES: Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)N1CCN(C(C)C)CC1
• InChI: InChI=1S/C32H38N6O3S/c1-24(2)36-16-18-37(19-17-36)32(39)40-20-8-9-26-13-14-28(21-25(26)3)41-23-30-34-35-31(42-29-11-5-4-6-12-29)38(30)27-10-7-15-33-22-27/h5,7,10-11,13-15,21-22,24,29H,4,6,12,16-20,23H2,1-3H3
• InChIKey: FVZXIPMDBRJDMQ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 85.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate?

The IUPAC name of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate (CID 139298443) is 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate.

What is the SMILES notation for 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate?

The canonical SMILES for 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate is Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)N1CCN(C(C)C)CC1.

What is the InChIKey of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate?

The InChIKey is FVZXIPMDBRJDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3S/c1-24(2)36-16-18-37(19-17-36)32(39)40-20-8-9-26-13-14-28(21-25(26)3)41-23-30-34-35-31(42-29-11-5-4-6-12-29)38(30)27-10-7-15-33-22-27/h5,7,10-11,13-15,21-22,24,29H,4,6,12,16-20,23H2,1-3H3.

What are the key properties of 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate?

3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 586.76 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 139298443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).