1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea

C14H11F3N6O2 — CID 18524440

IUPAC1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1nc2nc[nH]n2c(=O)c1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H11F3N6O2/c1-7-10(11(24)23-12(20-7)18-6-19-23)22-13(25)21-9-5-3-2-4-8(9)14(15,16)17/h2-6H,1H3,(H,18,19,20)(H2,21,22,25)
InChIKeyFWAIGNBYULOJGV-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.39
Rot. Bonds2

About 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea

1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 18524440) has the molecular formula C14H11F3N6O2 and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID18524440
Molecular FormulaC14H11F3N6O2
Molecular Weight352.28 g/mol
Exact Mass352.09
IUPAC Name1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1nc2nc[nH]n2c(=O)c1NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H11F3N6O2/c1-7-10(11(24)23-12(20-7)18-6-19-23)22-13(25)21-9-5-3-2-4-8(9)14(15,16)17/h2-6H,1H3,(H,18,19,20)(H2,21,22,25)
InChIKeyFWAIGNBYULOJGV-UHFFFAOYSA-N
XLogP2.39
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea (CID 18524440) is 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea is Cc1nc2nc[nH]n2c(=O)c1NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is FWAIGNBYULOJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6O2/c1-7-10(11(24)23-12(20-7)18-6-19-23)22-13(25)21-9-5-3-2-4-8(9)14(15,16)17/h2-6H,1H3,(H,18,19,20)(H2,21,22,25).
What are the key properties of 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 352.28 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 18524440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).