N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide

C27H19F3N6O3S2 — CID 69203784

About N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 69203784) has the molecular formula C27H19F3N6O3S2 and a molecular weight of 596.62 g/mol. Its IUPAC name is N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide
• PubChem CID: 69203784
• Molecular Formula: C27H19F3N6O3S2
• Molecular Weight: 596.62 g/mol
• Exact Mass: 596.09
• IUPAC Name: N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide
• SMILES: O=S(=O)(NCC#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C27H19F3N6O3S2/c28-27(29,30)39-23-5-1-2-6-24(23)41(37,38)33-9-3-4-20-11-19(14-40-20)25-22-12-18-10-17(13-36-16-31-15-32-36)7-8-21(18)26(22)35-34-25/h1-2,5-8,10-11,14-16,33H,9,12-13H2,(H,34,35)
• InChIKey: HNUPFGJLRORRJE-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.62
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide?

The IUPAC name of N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 69203784) is N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide.

What is the SMILES notation for N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide?

The canonical SMILES for N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCC#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1)c1ccccc1OC(F)(F)F.

What is the InChIKey of N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide?

The InChIKey is HNUPFGJLRORRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O3S2/c28-27(29,30)39-23-5-1-2-6-24(23)41(37,38)33-9-3-4-20-11-19(14-40-20)25-22-12-18-10-17(13-36-16-31-15-32-36)7-8-21(18)26(22)35-34-25/h1-2,5-8,10-11,14-16,33H,9,12-13H2,(H,34,35).

What are the key properties of N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide?

N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 596.62 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[6-(1,2,4-triazol-1-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]thiophen-2-yl]prop-2-ynyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 69203784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).