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

C15H15FN4OS — CID 2508326

IUPAC2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1F
InChIInChI=1S/C15H15FN4OS/c1-9-6-10(2)20-14(17-9)18-15(19-20)22-8-11-4-5-13(21-3)12(16)7-11/h4-7H,8H2,1-3H3
InChIKeyZGJCRHSKPOJNBX-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.18
Rot. Bonds4

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

2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2508326) has the molecular formula C15H15FN4OS and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2508326
Molecular FormulaC15H15FN4OS
Molecular Weight318.38 g/mol
Exact Mass318.10
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1F
InChIInChI=1S/C15H15FN4OS/c1-9-6-10(2)20-14(17-9)18-15(19-20)22-8-11-4-5-13(21-3)12(16)7-11/h4-7H,8H2,1-3H3
InChIKeyZGJCRHSKPOJNBX-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2508326) is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZGJCRHSKPOJNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4OS/c1-9-6-10(2)20-14(17-9)18-15(19-20)22-8-11-4-5-13(21-3)12(16)7-11/h4-7H,8H2,1-3H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-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 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2508326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).