1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea

C27H26F3N5O3 — CID 42777459

About 1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea

1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea (PubChem CID 42777459) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea
• PubChem CID: 42777459
• Molecular Formula: C27H26F3N5O3
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.20
• IUPAC Name: 1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea
• SMILES: COc1cccc(NC(=O)Nc2ccc(-n3nc(OCC(C)C)nc3-c3ccc(C(F)(F)F)cc3)cc2)c1
• InChI: InChI=1S/C27H26F3N5O3/c1-17(2)16-38-26-33-24(18-7-9-19(10-8-18)27(28,29)30)35(34-26)22-13-11-20(12-14-22)31-25(36)32-21-5-4-6-23(15-21)37-3/h4-15,17H,16H2,1-3H3,(H2,31,32,36)
• InChIKey: WZGDVMPADTVCCH-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea?

The IUPAC name of 1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea (CID 42777459) is 1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea.

What is the SMILES notation for 1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea?

The canonical SMILES for 1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea is COc1cccc(NC(=O)Nc2ccc(-n3nc(OCC(C)C)nc3-c3ccc(C(F)(F)F)cc3)cc2)c1.

What is the InChIKey of 1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea?

The InChIKey is WZGDVMPADTVCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-17(2)16-38-26-33-24(18-7-9-19(10-8-18)27(28,29)30)35(34-26)22-13-11-20(12-14-22)31-25(36)32-21-5-4-6-23(15-21)37-3/h4-15,17H,16H2,1-3H3,(H2,31,32,36).

What are the key properties of 1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea?

1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea has a molecular weight of 525.53 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-3-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]urea is sourced from PubChem (CID 42777459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).