1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C23H22FN7OS2 — CID 46548453

About 1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 46548453) has the molecular formula C23H22FN7OS2 and a molecular weight of 495.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• PubChem CID: 46548453
• Molecular Formula: C23H22FN7OS2
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.13
• IUPAC Name: 1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• SMILES: C=CCn1c(-c2sc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)nc2C)n[nH]c1=S
• InChI: InChI=1S/C23H22FN7OS2/c1-3-12-30-20(27-28-23(30)33)19-13(2)25-22(34-19)26-21(32)18-16-6-4-5-7-17(16)31(29-18)15-10-8-14(24)9-11-15/h3,8-11H,1,4-7,12H2,2H3,(H,28,33)(H,25,26,32)
• InChIKey: WUFMQOQQQBKBGV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 93.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 46548453) is 1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide is C=CCn1c(-c2sc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)nc2C)n[nH]c1=S.

What is the InChIKey of 1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide?

The InChIKey is WUFMQOQQQBKBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7OS2/c1-3-12-30-20(27-28-23(30)33)19-13(2)25-22(34-19)26-21(32)18-16-6-4-5-7-17(16)31(29-18)15-10-8-14(24)9-11-15/h3,8-11H,1,4-7,12H2,2H3,(H,28,33)(H,25,26,32).

What are the key properties of 1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide?

1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 46548453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).