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

C15H16N4OS — CID 2550508

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(CSc2nc3nc(C)cc(C)n3n2)c1
InChIInChI=1S/C15H16N4OS/c1-10-7-11(2)19-14(16-10)17-15(18-19)21-9-12-5-4-6-13(8-12)20-3/h4-8H,9H2,1-3H3
InChIKeyBHXSSCVFCJDKTD-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.04
Rot. Bonds4

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

2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2550508) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2550508
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cccc(CSc2nc3nc(C)cc(C)n3n2)c1
InChIInChI=1S/C15H16N4OS/c1-10-7-11(2)19-14(16-10)17-15(18-19)21-9-12-5-4-6-13(8-12)20-3/h4-8H,9H2,1-3H3
InChIKeyBHXSSCVFCJDKTD-UHFFFAOYSA-N
XLogP3.04
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2550508) is 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cccc(CSc2nc3nc(C)cc(C)n3n2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BHXSSCVFCJDKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-10-7-11(2)19-14(16-10)17-15(18-19)21-9-12-5-4-6-13(8-12)20-3/h4-8H,9H2,1-3H3.
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 300.39 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2550508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).