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-acetylpiperazine-1-carboxylate

C31H34N6O4S — CID 139298447

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-acetylpiperazine-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-acetylpiperazine-1-carboxylate (PubChem CID 139298447) has the molecular formula C31H34N6O4S and a molecular weight of 586.72 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-acetylpiperazine-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-acetylpiperazine-1-carboxylate
• PubChem CID: 139298447
• Molecular Formula: C31H34N6O4S
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.24
• 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-acetylpiperazine-1-carboxylate
• SMILES: CC(=O)N1CCN(C(=O)OCC#Cc2ccc(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)cc2C)CC1
• InChI: InChI=1S/C31H34N6O4S/c1-23-20-27(13-12-25(23)8-7-19-40-31(39)36-17-15-35(16-18-36)24(2)38)41-22-29-33-34-30(42-28-10-4-3-5-11-28)37(29)26-9-6-14-32-21-26/h4,6,9-10,12-14,20-21,28H,3,5,11,15-19,22H2,1-2H3
• InChIKey: KQCWTARDQAUMIE-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 102.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	4.40
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-acetylpiperazine-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-acetylpiperazine-1-carboxylate (CID 139298447) 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-acetylpiperazine-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-acetylpiperazine-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-acetylpiperazine-1-carboxylate is CC(=O)N1CCN(C(=O)OCC#Cc2ccc(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)cc2C)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-acetylpiperazine-1-carboxylate?

The InChIKey is KQCWTARDQAUMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4S/c1-23-20-27(13-12-25(23)8-7-19-40-31(39)36-17-15-35(16-18-36)24(2)38)41-22-29-33-34-30(42-28-10-4-3-5-11-28)37(29)26-9-6-14-32-21-26/h4,6,9-10,12-14,20-21,28H,3,5,11,15-19,22H2,1-2H3.

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-acetylpiperazine-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-acetylpiperazine-1-carboxylate has a molecular weight of 586.72 g/mol, XLogP of 4.40, 7 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-acetylpiperazine-1-carboxylate is sourced from PubChem (CID 139298447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).