1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea

C26H23F3N6O2 — CID 77410107

About 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea

1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 77410107) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea
• PubChem CID: 77410107
• Molecular Formula: C26H23F3N6O2
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.18
• IUPAC Name: 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea
• SMILES: Cc1cc(C)c(NC(=O)NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C26H23F3N6O2/c1-16-12-17(2)23(18(3)13-16)32-25(36)33-31-14-19-4-6-20(7-5-19)24-30-15-35(34-24)21-8-10-22(11-9-21)37-26(27,28)29/h4-15H,1-3H3,(H2,32,33,36)
• InChIKey: HLDHEBYFHCTNDP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea?

The IUPAC name of 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea (CID 77410107) is 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea.

What is the SMILES notation for 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea?

The canonical SMILES for 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea?

The InChIKey is HLDHEBYFHCTNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-16-12-17(2)23(18(3)13-16)32-25(36)33-31-14-19-4-6-20(7-5-19)24-30-15-35(34-24)21-8-10-22(11-9-21)37-26(27,28)29/h4-15H,1-3H3,(H2,32,33,36).

What are the key properties of 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea?

1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 508.50 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 77410107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).