5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine

C13H13F3N6S — CID 60608902

IUPAC5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESCc1cc(C)n2cc(CSc3nncn3CC(F)(F)F)nc2n1
InChIInChI=1S/C13H13F3N6S/c1-8-3-9(2)22-4-10(19-11(22)18-8)5-23-12-20-17-7-21(12)6-13(14,15)16/h3-4,7H,5-6H2,1-2H3
InChIKeyPSEFSSJLFLILTG-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.79
Rot. Bonds4

About 5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine

5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine (PubChem CID 60608902) has the molecular formula C13H13F3N6S and a molecular weight of 342.35 g/mol. Its IUPAC name is 5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
PubChem CID60608902
Molecular FormulaC13H13F3N6S
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESCc1cc(C)n2cc(CSc3nncn3CC(F)(F)F)nc2n1
InChIInChI=1S/C13H13F3N6S/c1-8-3-9(2)22-4-10(19-11(22)18-8)5-23-12-20-17-7-21(12)6-13(14,15)16/h3-4,7H,5-6H2,1-2H3
InChIKeyPSEFSSJLFLILTG-UHFFFAOYSA-N
XLogP2.79
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine (CID 60608902) is 5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine is Cc1cc(C)n2cc(CSc3nncn3CC(F)(F)F)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The InChIKey is PSEFSSJLFLILTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6S/c1-8-3-9(2)22-4-10(19-11(22)18-8)5-23-12-20-17-7-21(12)6-13(14,15)16/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine?
5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine has a molecular weight of 342.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 60608902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).