2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C13H9F3N4S — CID 1478118

IUPAC2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(-c3cccc(C(F)(F)F)c3)ccn2n1
InChIInChI=1S/C13H9F3N4S/c1-21-12-18-11-17-10(5-6-20(11)19-12)8-3-2-4-9(7-8)13(14,15)16/h2-7H,1H3
InChIKeyRSIORMBDMKLWLJ-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.53
Rot. Bonds2

About 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1478118) has the molecular formula C13H9F3N4S and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1478118
Molecular FormulaC13H9F3N4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC Name2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(-c3cccc(C(F)(F)F)c3)ccn2n1
InChIInChI=1S/C13H9F3N4S/c1-21-12-18-11-17-10(5-6-20(11)19-12)8-3-2-4-9(7-8)13(14,15)16/h2-7H,1H3
InChIKeyRSIORMBDMKLWLJ-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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Related Compounds

5-Phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 719986
2-(Methylthio)-7-phenylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 2819177
5,7-Diphenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2834454
2-(Benzylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 14155083
Pyrazolo[1,5-b]pyridazine deriv. 78
CID 6539420
Pyrazolo[1,5-b]pyridazine deriv. 79
CID 6539421
Pyrazolo[1,5-b]pyridazine deriv. 92
CID 6539434
6-(4-Fluorophenyl)-2,3-dimethylimidazo[1,2-b][1,2,4]triazine
CID 618001
5-Methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2295889
2-Methyl-6-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 1474430
2,3-Dimethyl-6-phenylimidazo[1,2-b][1,2,4]triazine
CID 614255
5-Methyl-2-methylsulfanyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1255801

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1478118) is 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2nc(-c3cccc(C(F)(F)F)c3)ccn2n1.
What is the InChIKey of 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RSIORMBDMKLWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S/c1-21-12-18-11-17-10(5-6-20(11)19-12)8-3-2-4-9(7-8)13(14,15)16/h2-7H,1H3.
What are the key properties of 2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-[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-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1478118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).