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

C9H9F3N6OS — CID 106775152

IUPAC4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCNc1cc(Sc2n[nH]c(=O)n2C)nc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N6OS/c1-13-4-3-5(15-6(14-4)9(10,11)12)20-8-17-16-7(19)18(8)2/h3H,1-2H3,(H,16,19)(H,13,14,15)
InChIKeyUBJYRWYSVQUKMI-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.11
Rot. Bonds3

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

4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 106775152) has the molecular formula C9H9F3N6OS and a molecular weight of 306.27 g/mol. Its IUPAC name is 4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID106775152
Molecular FormulaC9H9F3N6OS
Molecular Weight306.27 g/mol
Exact Mass306.05
IUPAC Name4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCNc1cc(Sc2n[nH]c(=O)n2C)nc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N6OS/c1-13-4-3-5(15-6(14-4)9(10,11)12)20-8-17-16-7(19)18(8)2/h3H,1-2H3,(H,16,19)(H,13,14,15)
InChIKeyUBJYRWYSVQUKMI-UHFFFAOYSA-N
XLogP1.11
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 106768716
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 106768718
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 106768719
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 106768721
3-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 106768723
N,N-dimethyl-5-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 106774860
6-butan-2-ylsulfanyl-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774952
6-ethylsulfanyl-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774958
N-methyl-6-propylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774965
N-methyl-6-(1-methyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774981
N-methyl-6-propan-2-ylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775054
N-methyl-6-methylsulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775066

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one (CID 106775152) is 4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one is CNc1cc(Sc2n[nH]c(=O)n2C)nc(C(F)(F)F)n1.
What is the InChIKey of 4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is UBJYRWYSVQUKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6OS/c1-13-4-3-5(15-6(14-4)9(10,11)12)20-8-17-16-7(19)18(8)2/h3H,1-2H3,(H,16,19)(H,13,14,15).
What are the key properties of 4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 306.27 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106775152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).