1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea

C25H23ClFN9O — CID 163889727

About 1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea

1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 163889727) has the molecular formula C25H23ClFN9O and a molecular weight of 519.97 g/mol. Its IUPAC name is 1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea
• PubChem CID: 163889727
• Molecular Formula: C25H23ClFN9O
• Molecular Weight: 519.97 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea
• SMILES: CC(C)c1nc(CNC(=O)NCc2ncnn2-c2ccc3cccnc3c2)n(-c2ccc(Cl)c(F)c2)n1
• InChI: InChI=1S/C25H23ClFN9O/c1-15(2)24-33-23(36(34-24)17-7-8-19(26)20(27)10-17)13-30-25(37)29-12-22-31-14-32-35(22)18-6-5-16-4-3-9-28-21(16)11-18/h3-11,14-15H,12-13H2,1-2H3,(H2,29,30,37)
• InChIKey: QAMYJOPLPUIXOD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 115.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.97
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea?

The IUPAC name of 1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea (CID 163889727) is 1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea.

What is the SMILES notation for 1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea?

The canonical SMILES for 1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea is CC(C)c1nc(CNC(=O)NCc2ncnn2-c2ccc3cccnc3c2)n(-c2ccc(Cl)c(F)c2)n1.

What is the InChIKey of 1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea?

The InChIKey is QAMYJOPLPUIXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN9O/c1-15(2)24-33-23(36(34-24)17-7-8-19(26)20(27)10-17)13-30-25(37)29-12-22-31-14-32-35(22)18-6-5-16-4-3-9-28-21(16)11-18/h3-11,14-15H,12-13H2,1-2H3,(H2,29,30,37).

What are the key properties of 1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea?

1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 519.97 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-[(2-quinolin-7-yl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 163889727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).