N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide

C30H30F3N7O2S — CID 167211442

About N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide

N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide (PubChem CID 167211442) has the molecular formula C30H30F3N7O2S and a molecular weight of 609.68 g/mol. Its IUPAC name is N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide
• PubChem CID: 167211442
• Molecular Formula: C30H30F3N7O2S
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.21
• IUPAC Name: N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide
• SMILES: CC(C)c1ccccc1NC(=S)NNCc1ccc(-c2nc(NC(=O)C3CC3)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H30F3N7O2S/c1-18(2)24-5-3-4-6-25(24)35-29(43)38-34-17-19-7-9-20(10-8-19)26-36-28(37-27(41)21-11-12-21)40(39-26)22-13-15-23(16-14-22)42-30(31,32)33/h3-10,13-16,18,21,34H,11-12,17H2,1-2H3,(H2,35,38,43)(H,36,37,39,41)
• InChIKey: FICZPZNSXPWYOV-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 105.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide (CID 167211442) is N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide is CC(C)c1ccccc1NC(=S)NNCc1ccc(-c2nc(NC(=O)C3CC3)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide?

The InChIKey is FICZPZNSXPWYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O2S/c1-18(2)24-5-3-4-6-25(24)35-29(43)38-34-17-19-7-9-20(10-8-19)26-36-28(37-27(41)21-11-12-21)40(39-26)22-13-15-23(16-14-22)42-30(31,32)33/h3-10,13-16,18,21,34H,11-12,17H2,1-2H3,(H2,35,38,43)(H,36,37,39,41).

What are the key properties of N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide?

N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide has a molecular weight of 609.68 g/mol, XLogP of 6.30, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[[2-[(2-propan-2-ylphenyl)carbamothioyl]hydrazinyl]methyl]phenyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 167211442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).