3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine

C15H15FN4OS — CID 7940333

IUPAC3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1ccc(F)cc1CSc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C15H15FN4OS/c1-9-6-10(2)20-14(17-9)18-19-15(20)22-8-11-7-12(16)4-5-13(11)21-3/h4-7H,8H2,1-3H3
InChIKeyQBYSWSLQFJCLEZ-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.18
Rot. Bonds4

About 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine

3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 7940333) has the molecular formula C15H15FN4OS and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID7940333
Molecular FormulaC15H15FN4OS
Molecular Weight318.38 g/mol
Exact Mass318.10
IUPAC Name3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1ccc(F)cc1CSc1nnc2nc(C)cc(C)n12
InChIInChI=1S/C15H15FN4OS/c1-9-6-10(2)20-14(17-9)18-19-15(20)22-8-11-7-12(16)4-5-13(11)21-3/h4-7H,8H2,1-3H3
InChIKeyQBYSWSLQFJCLEZ-UHFFFAOYSA-N
XLogP3.18
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (CID 7940333) is 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is COc1ccc(F)cc1CSc1nnc2nc(C)cc(C)n12.
What is the InChIKey of 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is QBYSWSLQFJCLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4OS/c1-9-6-10(2)20-14(17-9)18-19-15(20)22-8-11-7-12(16)4-5-13(11)21-3/h4-7H,8H2,1-3H3.
What are the key properties of 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 318.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 7940333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).