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

C10H9ClF3N5OS — CID 106768723

IUPAC3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2cc(Cl)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C10H9ClF3N5OS/c1-4(2)19-8(20)17-18-9(19)21-6-3-5(11)15-7(16-6)10(12,13)14/h3-4H,1-2H3,(H,17,20)
InChIKeyFWCYZEUKQSGQGF-UHFFFAOYSA-N
MW339.73 g/mol
LogP2.77
Rot. Bonds3

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

3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 106768723) has the molecular formula C10H9ClF3N5OS and a molecular weight of 339.73 g/mol. Its IUPAC name is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID106768723
Molecular FormulaC10H9ClF3N5OS
Molecular Weight339.73 g/mol
Exact Mass339.02
IUPAC Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2cc(Cl)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C10H9ClF3N5OS/c1-4(2)19-8(20)17-18-9(19)21-6-3-5(11)15-7(16-6)10(12,13)14/h3-4H,1-2H3,(H,17,20)
InChIKeyFWCYZEUKQSGQGF-UHFFFAOYSA-N
XLogP2.77
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 52.77
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-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 106768723) is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(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-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is FWCYZEUKQSGQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N5OS/c1-4(2)19-8(20)17-18-9(19)21-6-3-5(11)15-7(16-6)10(12,13)14/h3-4H,1-2H3,(H,17,20).
What are the key properties of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 339.73 g/mol, XLogP of 2.77, 3 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-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106768723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).