2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C13H9F3N4S — CID 1255621

IUPAC2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C13H9F3N4S/c1-21-12-18-11-17-9(8-5-3-2-4-6-8)7-10(13(14,15)16)20(11)19-12/h2-7H,1H3
InChIKeyOKGNUWGOCBGENV-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.53
Rot. Bonds2

About 2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1255621) has the molecular formula C13H9F3N4S and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1255621
Molecular FormulaC13H9F3N4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC Name2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C13H9F3N4S/c1-21-12-18-11-17-9(8-5-3-2-4-6-8)7-10(13(14,15)16)20(11)19-12/h2-7H,1H3
InChIKeyOKGNUWGOCBGENV-UHFFFAOYSA-N
XLogP3.53
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1255621) is 2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is OKGNUWGOCBGENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S/c1-21-12-18-11-17-9(8-5-3-2-4-6-8)7-10(13(14,15)16)20(11)19-12/h2-7H,1H3.
What are the key properties of 2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 310.30 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1255621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).