7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C13H15F3N4S — CID 78857899

IUPAC7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(SC2CCCCC2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C13H15F3N4S/c1-8-7-10(21-9-5-3-2-4-6-9)20-12(17-8)18-11(19-20)13(14,15)16/h7,9H,2-6H2,1H3
InChIKeyJLHGHXWQLIGXHQ-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.88
Rot. Bonds2

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

7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 78857899) has the molecular formula C13H15F3N4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID78857899
Molecular FormulaC13H15F3N4S
Molecular Weight316.35 g/mol
Exact Mass316.10
IUPAC Name7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(SC2CCCCC2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C13H15F3N4S/c1-8-7-10(21-9-5-3-2-4-6-9)20-12(17-8)18-11(19-20)13(14,15)16/h7,9H,2-6H2,1H3
InChIKeyJLHGHXWQLIGXHQ-UHFFFAOYSA-N
XLogP3.88
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 78857899) is 7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(SC2CCCCC2)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of 7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JLHGHXWQLIGXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S/c1-8-7-10(21-9-5-3-2-4-6-9)20-12(17-8)18-11(19-20)13(14,15)16/h7,9H,2-6H2,1H3.
What are the key properties of 7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 316.35 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexylsulfanyl-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 78857899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).