3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea

C22H23ClFN9O2 — CID 163878756

About 3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea

3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea (PubChem CID 163878756) has the molecular formula C22H23ClFN9O2 and a molecular weight of 499.94 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea
• PubChem CID: 163878756
• Molecular Formula: C22H23ClFN9O2
• Molecular Weight: 499.94 g/mol
• Exact Mass: 499.16
• IUPAC Name: 3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea
• SMILES: CCN(Cc1ncnn1-c1ccc(OC)nc1)C(=O)NCc1nc(C)nn1-c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C22H23ClFN9O2/c1-4-31(12-20-27-13-28-32(20)16-6-8-21(35-3)25-10-16)22(34)26-11-19-29-14(2)30-33(19)15-5-7-17(23)18(24)9-15/h5-10,13H,4,11-12H2,1-3H3,(H,26,34)
• InChIKey: PRGHKMNHVJFFCU-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 115.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.94
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea?

The IUPAC name of 3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea (CID 163878756) is 3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea.

What is the SMILES notation for 3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea?

The canonical SMILES for 3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea is CCN(Cc1ncnn1-c1ccc(OC)nc1)C(=O)NCc1nc(C)nn1-c1ccc(Cl)c(F)c1.

What is the InChIKey of 3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea?

The InChIKey is PRGHKMNHVJFFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN9O2/c1-4-31(12-20-27-13-28-32(20)16-6-8-21(35-3)25-10-16)22(34)26-11-19-29-14(2)30-33(19)15-5-7-17(23)18(24)9-15/h5-10,13H,4,11-12H2,1-3H3,(H,26,34).

What are the key properties of 3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea?

3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea has a molecular weight of 499.94 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-1-ethyl-1-[[2-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 163878756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).