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

C9H7ClF3N5OS — CID 106768718

IUPAC3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(Cl)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C9H7ClF3N5OS/c1-2-18-7(19)16-17-8(18)20-5-3-4(10)14-6(15-5)9(11,12)13/h3H,2H2,1H3,(H,16,19)
InChIKeyIHWQVGWDANWUJR-UHFFFAOYSA-N
MW325.70 g/mol
LogP2.20
Rot. Bonds3

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

3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 106768718) has the molecular formula C9H7ClF3N5OS and a molecular weight of 325.70 g/mol. Its IUPAC name is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID106768718
Molecular FormulaC9H7ClF3N5OS
Molecular Weight325.70 g/mol
Exact Mass325.00
IUPAC Name3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(Cl)nc(C(F)(F)F)n2)n[nH]c1=O
InChIInChI=1S/C9H7ClF3N5OS/c1-2-18-7(19)16-17-8(18)20-5-3-4(10)14-6(15-5)9(11,12)13/h3H,2H2,1H3,(H,16,19)
InChIKeyIHWQVGWDANWUJR-UHFFFAOYSA-N
XLogP2.20
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.70
LogP ≤ 52.20
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-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 106768718) is 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(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-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is IHWQVGWDANWUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N5OS/c1-2-18-7(19)16-17-8(18)20-5-3-4(10)14-6(15-5)9(11,12)13/h3H,2H2,1H3,(H,16,19).
What are the key properties of 3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 325.70 g/mol, XLogP of 2.20, 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-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106768718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).