1-(2-methoxyphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

C27H26F3N5O3 — CID 118675053

About 1-(2-methoxyphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

1-(2-methoxyphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 118675053) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 118675053
• Molecular Formula: C27H26F3N5O3
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.20
• IUPAC Name: 1-(2-methoxyphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: COc1ccccc1NC(=O)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C27H26F3N5O3/c1-37-24-8-3-2-7-23(24)33-26(36)31-17-5-4-6-19-9-11-20(12-10-19)25-32-18-35(34-25)21-13-15-22(16-14-21)38-27(28,29)30/h2-3,7-16,18H,4-6,17H2,1H3,(H2,31,33,36)
• InChIKey: ANPMOARCEBCQPF-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(2-methoxyphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 118675053) is 1-(2-methoxyphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

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

The canonical SMILES for 1-(2-methoxyphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is COc1ccccc1NC(=O)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is ANPMOARCEBCQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-37-24-8-3-2-7-23(24)33-26(36)31-17-5-4-6-19-9-11-20(12-10-19)25-32-18-35(34-25)21-13-15-22(16-14-21)38-27(28,29)30/h2-3,7-16,18H,4-6,17H2,1H3,(H2,31,33,36).

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

1-(2-methoxyphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 525.53 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 118675053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).