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

C11H9F3N6S2 — CID 133492792

IUPAC3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCc1nc(Sc2nnc(C(F)(F)F)n2N)c2c(C)csc2n1
InChIInChI=1S/C11H9F3N6S2/c1-4-3-21-7-6(4)8(17-5(2)16-7)22-10-19-18-9(20(10)15)11(12,13)14/h3H,15H2,1-2H3
InChIKeyXVAKCDXCDJDWAO-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.78
Rot. Bonds2

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

3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 133492792) has the molecular formula C11H9F3N6S2 and a molecular weight of 346.36 g/mol. Its IUPAC name is 3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID133492792
Molecular FormulaC11H9F3N6S2
Molecular Weight346.36 g/mol
Exact Mass346.03
IUPAC Name3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCc1nc(Sc2nnc(C(F)(F)F)n2N)c2c(C)csc2n1
InChIInChI=1S/C11H9F3N6S2/c1-4-3-21-7-6(4)8(17-5(2)16-7)22-10-19-18-9(20(10)15)11(12,13)14/h3H,15H2,1-2H3
InChIKeyXVAKCDXCDJDWAO-UHFFFAOYSA-N
XLogP2.78
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 133492792) is 3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Cc1nc(Sc2nnc(C(F)(F)F)n2N)c2c(C)csc2n1.
What is the InChIKey of 3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is XVAKCDXCDJDWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N6S2/c1-4-3-21-7-6(4)8(17-5(2)16-7)22-10-19-18-9(20(10)15)11(12,13)14/h3H,15H2,1-2H3.
What are the key properties of 3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 346.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 133492792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).