6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C7H4ClF3N4O — CID 135403461

IUPAC6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1c(Cl)c(=O)[nH]c2nnc(C(F)(F)F)n12
InChIInChI=1S/C7H4ClF3N4O/c1-2-3(8)4(16)12-6-14-13-5(15(2)6)7(9,10)11/h1H3,(H,12,14,16)
InChIKeyHWIWUBLJHALVAA-UHFFFAOYSA-N
MW252.58 g/mol
LogP1.40
Rot. Bonds

About 6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135403461) has the molecular formula C7H4ClF3N4O and a molecular weight of 252.58 g/mol. Its IUPAC name is 6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135403461
Molecular FormulaC7H4ClF3N4O
Molecular Weight252.58 g/mol
Exact Mass252.00
IUPAC Name6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1c(Cl)c(=O)[nH]c2nnc(C(F)(F)F)n12
InChIInChI=1S/C7H4ClF3N4O/c1-2-3(8)4(16)12-6-14-13-5(15(2)6)7(9,10)11/h1H3,(H,12,14,16)
InChIKeyHWIWUBLJHALVAA-UHFFFAOYSA-N
XLogP1.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.58
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135403461) is 6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1c(Cl)c(=O)[nH]c2nnc(C(F)(F)F)n12.
What is the InChIKey of 6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is HWIWUBLJHALVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3N4O/c1-2-3(8)4(16)12-6-14-13-5(15(2)6)7(9,10)11/h1H3,(H,12,14,16).
What are the key properties of 6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 252.58 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-3-(trifluoromethyl)-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135403461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).