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

C23H18ClF2N9O — CID 169041913

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

1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-fluoroquinolin-7-yl)-1,2,4-triazol-3-yl]methyl]urea (PubChem CID 169041913) has the molecular formula C23H18ClF2N9O and a molecular weight of 509.91 g/mol. Its IUPAC name is 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-fluoroquinolin-7-yl)-1,2,4-triazol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-fluoroquinolin-7-yl)-1,2,4-triazol-3-yl]methyl]urea
• PubChem CID: 169041913
• Molecular Formula: C23H18ClF2N9O
• Molecular Weight: 509.91 g/mol
• Exact Mass: 509.13
• IUPAC Name: 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-fluoroquinolin-7-yl)-1,2,4-triazol-3-yl]methyl]urea
• SMILES: Cc1nc(CNC(=O)NCc2ncnn2-c2cc(F)c3cccnc3c2)n(-c2ccc(Cl)c(F)c2)n1
• InChI: InChI=1S/C23H18ClF2N9O/c1-13-32-22(35(33-13)14-4-5-17(24)19(26)7-14)11-29-23(36)28-10-21-30-12-31-34(21)15-8-18(25)16-3-2-6-27-20(16)9-15/h2-9,12H,10-11H2,1H3,(H2,28,29,36)
• InChIKey: MKKDUQASFPCJPI-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 115.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.91
LogP ≤ 5	3.64
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-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-fluoroquinolin-7-yl)-1,2,4-triazol-3-yl]methyl]urea?

The IUPAC name of 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-fluoroquinolin-7-yl)-1,2,4-triazol-3-yl]methyl]urea (CID 169041913) is 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-fluoroquinolin-7-yl)-1,2,4-triazol-3-yl]methyl]urea.

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

The canonical SMILES for 1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-fluoroquinolin-7-yl)-1,2,4-triazol-3-yl]methyl]urea is Cc1nc(CNC(=O)NCc2ncnn2-c2cc(F)c3cccnc3c2)n(-c2ccc(Cl)c(F)c2)n1.

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

The InChIKey is MKKDUQASFPCJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N9O/c1-13-32-22(35(33-13)14-4-5-17(24)19(26)7-14)11-29-23(36)28-10-21-30-12-31-34(21)15-8-18(25)16-3-2-6-27-20(16)9-15/h2-9,12H,10-11H2,1H3,(H2,28,29,36).

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

1-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-fluoroquinolin-7-yl)-1,2,4-triazol-3-yl]methyl]urea has a molecular weight of 509.91 g/mol, XLogP of 3.64, 6 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-methyl-1,2,4-triazol-3-yl]methyl]-3-[[2-(5-fluoroquinolin-7-yl)-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 169041913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).