3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C8H5ClF3N5OS — CID 106768716

IUPAC3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2cc(Cl)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C8H5ClF3N5OS/c1-17-6(18)15-16-7(17)19-4-2-3(9)13-5(14-4)8(10,11)12/h2H,1H3,(H,15,18)
InChIKeyZASKDCKWXSCJEQ-UHFFFAOYSA-N
MW311.68 g/mol
LogP1.72
Rot. Bonds2

About 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 106768716) has the molecular formula C8H5ClF3N5OS and a molecular weight of 311.68 g/mol. Its IUPAC name is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID106768716
Molecular FormulaC8H5ClF3N5OS
Molecular Weight311.68 g/mol
Exact Mass310.99
IUPAC Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2cc(Cl)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C8H5ClF3N5OS/c1-17-6(18)15-16-7(17)19-4-2-3(9)13-5(14-4)8(10,11)12/h2H,1H3,(H,15,18)
InChIKeyZASKDCKWXSCJEQ-UHFFFAOYSA-N
XLogP1.72
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 106768716) is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2cc(Cl)nc(C(F)(F)F)n2)n[nH]c1=O.
What is the InChIKey of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZASKDCKWXSCJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3N5OS/c1-17-6(18)15-16-7(17)19-4-2-3(9)13-5(14-4)8(10,11)12/h2H,1H3,(H,15,18).
What are the key properties of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 311.68 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106768716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).