2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide

C24H28F3N7OS — CID 162752993

About 2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide

2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide (PubChem CID 162752993) has the molecular formula C24H28F3N7OS and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 162752993
• Molecular Formula: C24H28F3N7OS
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide
• SMILES: CC(C)c1ccccc1NC(=S)NNCc1ccc(-c2nc(C(=O)NCCC(F)(F)F)n(C)n2)cc1
• InChI: InChI=1S/C24H28F3N7OS/c1-15(2)18-6-4-5-7-19(18)30-23(36)32-29-14-16-8-10-17(11-9-16)20-31-21(34(3)33-20)22(35)28-13-12-24(25,26)27/h4-11,15,29H,12-14H2,1-3H3,(H,28,35)(H2,30,32,36)
• InChIKey: IXGNXSYQDTWTJD-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 95.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide (CID 162752993) is 2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide is CC(C)c1ccccc1NC(=S)NNCc1ccc(-c2nc(C(=O)NCCC(F)(F)F)n(C)n2)cc1.

What is the InChIKey of 2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is IXGNXSYQDTWTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7OS/c1-15(2)18-6-4-5-7-19(18)30-23(36)32-29-14-16-8-10-17(11-9-16)20-31-21(34(3)33-20)22(35)28-13-12-24(25,26)27/h4-11,15,29H,12-14H2,1-3H3,(H,28,35)(H2,30,32,36).

What are the key properties of 2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide?

2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 4.28, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-N-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162752993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).