2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C16H18N4O2S — CID 2586931

IUPAC2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(OCCSc2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C16H18N4O2S/c1-11-10-12(2)20-15(17-11)18-16(19-20)23-9-8-22-14-6-4-13(21-3)5-7-14/h4-7,10H,8-9H2,1-3H3
InChIKeyJGXBLBKFYRLCKR-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.92
Rot. Bonds6

About 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2586931) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2586931
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(OCCSc2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C16H18N4O2S/c1-11-10-12(2)20-15(17-11)18-16(19-20)23-9-8-22-14-6-4-13(21-3)5-7-14/h4-7,10H,8-9H2,1-3H3
InChIKeyJGXBLBKFYRLCKR-UHFFFAOYSA-N
XLogP2.92
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2586931) is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(OCCSc2nc3nc(C)cc(C)n3n2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JGXBLBKFYRLCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-11-10-12(2)20-15(17-11)18-16(19-20)23-9-8-22-14-6-4-13(21-3)5-7-14/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 330.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2586931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).