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-methylpiperazine-1-carboxylate

C30H34N6O3S — CID 139298250

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-methylpiperazine-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-methylpiperazine-1-carboxylate (PubChem CID 139298250) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 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-methylpiperazine-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-methylpiperazine-1-carboxylate
• PubChem CID: 139298250
• Molecular Formula: C30H34N6O3S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.24
• 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-methylpiperazine-1-carboxylate
• SMILES: Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)N1CCN(C)CC1
• InChI: InChI=1S/C30H34N6O3S/c1-23-20-26(13-12-24(23)8-7-19-38-30(37)35-17-15-34(2)16-18-35)39-22-28-32-33-29(40-27-10-4-3-5-11-27)36(28)25-9-6-14-31-21-25/h4,6,9-10,12-14,20-21,27H,3,5,11,15-19,22H2,1-2H3
• InChIKey: CUVLEQMPWZEMCZ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 85.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	4.49
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-methylpiperazine-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-methylpiperazine-1-carboxylate (CID 139298250) 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-methylpiperazine-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-methylpiperazine-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-methylpiperazine-1-carboxylate is Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)N1CCN(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-methylpiperazine-1-carboxylate?

The InChIKey is CUVLEQMPWZEMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-23-20-26(13-12-24(23)8-7-19-38-30(37)35-17-15-34(2)16-18-35)39-22-28-32-33-29(40-27-10-4-3-5-11-27)36(28)25-9-6-14-31-21-25/h4,6,9-10,12-14,20-21,27H,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-methylpiperazine-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-methylpiperazine-1-carboxylate has a molecular weight of 558.71 g/mol, XLogP of 4.49, 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-methylpiperazine-1-carboxylate is sourced from PubChem (CID 139298250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).