1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole

C27H24N4O4S2 — CID 71694947

About 1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole

1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole (PubChem CID 71694947) has the molecular formula C27H24N4O4S2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole
• PubChem CID: 71694947
• Molecular Formula: C27H24N4O4S2
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.12
• IUPAC Name: 1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole
• SMILES: C=CCSc1nnc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1-c1cc(OC)ccc1OC
• InChI: InChI=1S/C27H24N4O4S2/c1-4-16-36-27-29-28-26(31(27)24-17-19(34-2)14-15-25(24)35-3)22-18-30(23-13-9-8-12-21(22)23)37(32,33)20-10-6-5-7-11-20/h4-15,17-18H,1,16H2,2-3H3
• InChIKey: XAVCGJHXUKCSRD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 88.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole?

The IUPAC name of 1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole (CID 71694947) is 1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole.

What is the SMILES notation for 1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole?

The canonical SMILES for 1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole is C=CCSc1nnc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1-c1cc(OC)ccc1OC.

What is the InChIKey of 1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole?

The InChIKey is XAVCGJHXUKCSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S2/c1-4-16-36-27-29-28-26(31(27)24-17-19(34-2)14-15-25(24)35-3)22-18-30(23-13-9-8-12-21(22)23)37(32,33)20-10-6-5-7-11-20/h4-15,17-18H,1,16H2,2-3H3.

What are the key properties of 1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole?

1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole has a molecular weight of 532.65 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-[4-(2,5-dimethoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 71694947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).