5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine

C11H9F3N6S — CID 166193166

IUPAC5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1csc2ncnc(NCc3nc(C(F)(F)F)n[nH]3)c12
InChIInChI=1S/C11H9F3N6S/c1-5-3-21-9-7(5)8(16-4-17-9)15-2-6-18-10(20-19-6)11(12,13)14/h3-4H,2H2,1H3,(H,15,16,17)(H,18,19,20)
InChIKeyMBNWFYJDQBLMEI-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.75
Rot. Bonds3

About 5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine

5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 166193166) has the molecular formula C11H9F3N6S and a molecular weight of 314.30 g/mol. Its IUPAC name is 5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID166193166
Molecular FormulaC11H9F3N6S
Molecular Weight314.30 g/mol
Exact Mass314.06
IUPAC Name5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1csc2ncnc(NCc3nc(C(F)(F)F)n[nH]3)c12
InChIInChI=1S/C11H9F3N6S/c1-5-3-21-9-7(5)8(16-4-17-9)15-2-6-18-10(20-19-6)11(12,13)14/h3-4H,2H2,1H3,(H,15,16,17)(H,18,19,20)
InChIKeyMBNWFYJDQBLMEI-UHFFFAOYSA-N
XLogP2.75
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine (CID 166193166) is 5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine is Cc1csc2ncnc(NCc3nc(C(F)(F)F)n[nH]3)c12.
What is the InChIKey of 5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is MBNWFYJDQBLMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N6S/c1-5-3-21-9-7(5)8(16-4-17-9)15-2-6-18-10(20-19-6)11(12,13)14/h3-4H,2H2,1H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 314.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166193166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).