1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea

C26H26F3N7OS — CID 167211720

About 1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea

1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 167211720) has the molecular formula C26H26F3N7OS and a molecular weight of 541.60 g/mol. Its IUPAC name is 1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
• PubChem CID: 167211720
• Molecular Formula: C26H26F3N7OS
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.19
• IUPAC Name: 1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea
• SMILES: CC(C)c1ccccc1NC(=S)NNCc1ccc(-c2nc(N)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C26H26F3N7OS/c1-16(2)21-5-3-4-6-22(21)32-25(38)34-31-15-17-7-9-18(10-8-17)23-33-24(30)36(35-23)19-11-13-20(14-12-19)37-26(27,28)29/h3-14,16,31H,15H2,1-2H3,(H2,30,33,35)(H2,32,34,38)
• InChIKey: NQRBWVRHGPTTTJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 102.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	5.53
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 1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea?

The IUPAC name of 1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea (CID 167211720) is 1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea.

What is the SMILES notation for 1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea?

The canonical SMILES for 1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea is CC(C)c1ccccc1NC(=S)NNCc1ccc(-c2nc(N)n(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea?

The InChIKey is NQRBWVRHGPTTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7OS/c1-16(2)21-5-3-4-6-22(21)32-25(38)34-31-15-17-7-9-18(10-8-17)23-33-24(30)36(35-23)19-11-13-20(14-12-19)37-26(27,28)29/h3-14,16,31H,15H2,1-2H3,(H2,30,33,35)(H2,32,34,38).

What are the key properties of 1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea?

1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 541.60 g/mol, XLogP of 5.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-amino-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylamino]-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 167211720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).