6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine

C11H13F3N6S — CID 106775203

IUPAC6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCNc1cc(Sc2nnc(C)n2C)nc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N6S/c1-4-15-7-5-8(17-9(16-7)11(12,13)14)21-10-19-18-6(2)20(10)3/h5H,4H2,1-3H3,(H,15,16,17)
InChIKeyJMZUGIPAQFFTKL-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.52
Rot. Bonds4

About 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine

6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106775203) has the molecular formula C11H13F3N6S and a molecular weight of 318.33 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106775203
Molecular FormulaC11H13F3N6S
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCNc1cc(Sc2nnc(C)n2C)nc(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N6S/c1-4-15-7-5-8(17-9(16-7)11(12,13)14)21-10-19-18-6(2)20(10)3/h5H,4H2,1-3H3,(H,15,16,17)
InChIKeyJMZUGIPAQFFTKL-UHFFFAOYSA-N
XLogP2.52
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine (CID 106775203) is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine is CCNc1cc(Sc2nnc(C)n2C)nc(C(F)(F)F)n1.
What is the InChIKey of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is JMZUGIPAQFFTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6S/c1-4-15-7-5-8(17-9(16-7)11(12,13)14)21-10-19-18-6(2)20(10)3/h5H,4H2,1-3H3,(H,15,16,17).
What are the key properties of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine?
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 318.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106775203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).