1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea

C25H24FN5O2 — CID 42777466

About 1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea

1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea (PubChem CID 42777466) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
• PubChem CID: 42777466
• Molecular Formula: C25H24FN5O2
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.19
• IUPAC Name: 1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2cccc(F)c2)cc1
• InChI: InChI=1S/C25H24FN5O2/c1-16(2)33-25-29-23(18-8-6-9-19(26)15-18)31(30-25)21-13-11-20(12-14-21)27-24(32)28-22-10-5-4-7-17(22)3/h4-16H,1-3H3,(H2,27,28,32)
• InChIKey: CLRTZIUPKKXFOP-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?

The IUPAC name of 1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea (CID 42777466) is 1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea.

What is the SMILES notation for 1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?

The canonical SMILES for 1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2cccc(F)c2)cc1.

What is the InChIKey of 1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?

The InChIKey is CLRTZIUPKKXFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-16(2)33-25-29-23(18-8-6-9-19(26)15-18)31(30-25)21-13-11-20(12-14-21)27-24(32)28-22-10-5-4-7-17(22)3/h4-16H,1-3H3,(H2,27,28,32).

What are the key properties of 1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea?

1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea has a molecular weight of 445.50 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 42777466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).