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

C9H9F3N6S — CID 106775202

IUPAC6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nnc(Sc2cc(N)nc(C(F)(F)F)n2)n1C
InChIInChI=1S/C9H9F3N6S/c1-4-16-17-8(18(4)2)19-6-3-5(13)14-7(15-6)9(10,11)12/h3H,1-2H3,(H2,13,14,15)
InChIKeyOOORLBYCVWHTDY-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.67
Rot. Bonds2

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

6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106775202) has the molecular formula C9H9F3N6S and a molecular weight of 290.27 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106775202
Molecular FormulaC9H9F3N6S
Molecular Weight290.27 g/mol
Exact Mass290.06
IUPAC Name6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCc1nnc(Sc2cc(N)nc(C(F)(F)F)n2)n1C
InChIInChI=1S/C9H9F3N6S/c1-4-16-17-8(18(4)2)19-6-3-5(13)14-7(15-6)9(10,11)12/h3H,1-2H3,(H2,13,14,15)
InChIKeyOOORLBYCVWHTDY-UHFFFAOYSA-N
XLogP1.67
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.67
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]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 106775202) is 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidin-4-amine is Cc1nnc(Sc2cc(N)nc(C(F)(F)F)n2)n1C.
What is the InChIKey of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is OOORLBYCVWHTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6S/c1-4-16-17-8(18(4)2)19-6-3-5(13)14-7(15-6)9(10,11)12/h3H,1-2H3,(H2,13,14,15).
What are the key properties of 6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidin-4-amine?
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 290.27 g/mol, XLogP of 1.67, 2 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]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106775202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).