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

C25H27N5O3S2 — CID 139298842

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

N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]methanesulfonamide (PubChem CID 139298842) has the molecular formula C25H27N5O3S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]methanesulfonamide
• PubChem CID: 139298842
• Molecular Formula: C25H27N5O3S2
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.16
• IUPAC Name: N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]methanesulfonamide
• SMILES: Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCNS(C)(=O)=O
• InChI: InChI=1S/C25H27N5O3S2/c1-19-16-22(13-12-20(19)8-6-15-27-35(2,31)32)33-18-24-28-29-25(34-23-10-4-3-5-11-23)30(24)21-9-7-14-26-17-21/h4,7,9-10,12-14,16-17,23,27H,3,5,11,15,18H2,1-2H3
• InChIKey: KGOSNKFSABKICK-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]methanesulfonamide?

The IUPAC name of N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]methanesulfonamide (CID 139298842) is N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]methanesulfonamide.

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

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

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

The InChIKey is KGOSNKFSABKICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S2/c1-19-16-22(13-12-20(19)8-6-15-27-35(2,31)32)33-18-24-28-29-25(34-23-10-4-3-5-11-23)30(24)21-9-7-14-26-17-21/h4,7,9-10,12-14,16-17,23,27H,3,5,11,15,18H2,1-2H3.

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

N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]methanesulfonamide has a molecular weight of 509.66 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]methanesulfonamide is sourced from PubChem (CID 139298842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).