1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea

C18H17F3N6O2 — CID 121078344

About 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 121078344) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 121078344
• Molecular Formula: C18H17F3N6O2
• Molecular Weight: 406.37 g/mol
• Exact Mass: 406.14
• IUPAC Name: 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: Cn1c(-c2cccnc2)nn(CCNC(=O)Nc2ccccc2C(F)(F)F)c1=O
• InChI: InChI=1S/C18H17F3N6O2/c1-26-15(12-5-4-8-22-11-12)25-27(17(26)29)10-9-23-16(28)24-14-7-3-2-6-13(14)18(19,20)21/h2-8,11H,9-10H2,1H3,(H2,23,24,28)
• InChIKey: XPVMEXVVNMQXSG-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.37
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 121078344) is 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is Cn1c(-c2cccnc2)nn(CCNC(=O)Nc2ccccc2C(F)(F)F)c1=O.

What is the InChIKey of 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is XPVMEXVVNMQXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-26-15(12-5-4-8-22-11-12)25-27(17(26)29)10-9-23-16(28)24-14-7-3-2-6-13(14)18(19,20)21/h2-8,11H,9-10H2,1H3,(H2,23,24,28).

What are the key properties of 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 406.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121078344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).