6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

C15H15FN4S — CID 1481575

IUPAC6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(C)c(Cc3cccc(F)c3)c(C)n2n1
InChIInChI=1S/C15H15FN4S/c1-9-13(8-11-5-4-6-12(16)7-11)10(2)20-14(17-9)18-15(19-20)21-3/h4-7H,8H2,1-3H3
InChIKeyXEEHUINLYRROBE-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.19
Rot. Bonds3

About 6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1481575) has the molecular formula C15H15FN4S and a molecular weight of 302.38 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1481575
Molecular FormulaC15H15FN4S
Molecular Weight302.38 g/mol
Exact Mass302.10
IUPAC Name6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(C)c(Cc3cccc(F)c3)c(C)n2n1
InChIInChI=1S/C15H15FN4S/c1-9-13(8-11-5-4-6-12(16)7-11)10(2)20-14(17-9)18-15(19-20)21-3/h4-7H,8H2,1-3H3
InChIKeyXEEHUINLYRROBE-UHFFFAOYSA-N
XLogP3.19
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluorophenyl)methyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8823613
6-[(3-fluorophenyl)methyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4091279
6-[(3-fluorophenyl)methyl]-5,7-dimethyl-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
CID 3778176
6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4091282
methyl 3-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxymethyl]benzoate
CID 8824042
1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 18292120
2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 4533553
2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4060781
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 17427515
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-phenylpropyl)acetamide
CID 27826614
N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 22422886
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide
CID 55654646

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1481575) is 6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2nc(C)c(Cc3cccc(F)c3)c(C)n2n1.
What is the InChIKey of 6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XEEHUINLYRROBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4S/c1-9-13(8-11-5-4-6-12(16)7-11)10(2)20-14(17-9)18-15(19-20)21-3/h4-7H,8H2,1-3H3.
What are the key properties of 6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 302.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methyl]-5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1481575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).