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

C9H14F3N5O2 — CID 90541605

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

1-ethyl-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea (PubChem CID 90541605) has the molecular formula C9H14F3N5O2 and a molecular weight of 281.24 g/mol. Its IUPAC name is 1-ethyl-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea
• PubChem CID: 90541605
• Molecular Formula: C9H14F3N5O2
• Molecular Weight: 281.24 g/mol
• Exact Mass: 281.11
• IUPAC Name: 1-ethyl-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea
• SMILES: CCNC(=O)NCCn1nc(C(F)(F)F)n(C)c1=O
• InChI: InChI=1S/C9H14F3N5O2/c1-3-13-7(18)14-4-5-17-8(19)16(2)6(15-17)9(10,11)12/h3-5H2,1-2H3,(H2,13,14,18)
• InChIKey: UHAAQQWGMWDNND-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 80.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.24
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea (CID 90541605) is 1-ethyl-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea.

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

The canonical SMILES for 1-ethyl-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea is CCNC(=O)NCCn1nc(C(F)(F)F)n(C)c1=O.

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

The InChIKey is UHAAQQWGMWDNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O2/c1-3-13-7(18)14-4-5-17-8(19)16(2)6(15-17)9(10,11)12/h3-5H2,1-2H3,(H2,13,14,18).

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

1-ethyl-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea has a molecular weight of 281.24 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]urea is sourced from PubChem (CID 90541605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).