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

C15H16N4OS — CID 774854

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1ccc(CSc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C15H16N4OS/c1-10-8-11(2)19-14(16-10)17-18-15(19)21-9-12-4-6-13(20-3)7-5-12/h4-8H,9H2,1-3H3
InChIKeyWUSHEUFRFCVIDE-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.04
Rot. Bonds4

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

3-[(4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 774854) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID774854
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1ccc(CSc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C15H16N4OS/c1-10-8-11(2)19-14(16-10)17-18-15(19)21-9-12-4-6-13(20-3)7-5-12/h4-8H,9H2,1-3H3
InChIKeyWUSHEUFRFCVIDE-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 3-[(4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (CID 774854) is 3-[(4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is COc1ccc(CSc2nnc3nc(C)cc(C)n23)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is WUSHEUFRFCVIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-10-8-11(2)19-14(16-10)17-18-15(19)21-9-12-4-6-13(20-3)7-5-12/h4-8H,9H2,1-3H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
3-[(4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-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 3-[(4-methoxyphenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 774854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).