5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C17H20N4S — CID 91643048

IUPAC5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(CCSc2nc3nc(C)c(C)c(C)n3n2)cc1
InChIInChI=1S/C17H20N4S/c1-11-5-7-15(8-6-11)9-10-22-17-19-16-18-13(3)12(2)14(4)21(16)20-17/h5-8H,9-10H2,1-4H3
InChIKeyGJKKESWHSZQDNJ-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.69
Rot. Bonds4

About 5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 91643048) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID91643048
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(CCSc2nc3nc(C)c(C)c(C)n3n2)cc1
InChIInChI=1S/C17H20N4S/c1-11-5-7-15(8-6-11)9-10-22-17-19-16-18-13(3)12(2)14(4)21(16)20-17/h5-8H,9-10H2,1-4H3
InChIKeyGJKKESWHSZQDNJ-UHFFFAOYSA-N
XLogP3.69
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 91643048) is 5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(CCSc2nc3nc(C)c(C)c(C)n3n2)cc1.
What is the InChIKey of 5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is GJKKESWHSZQDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-11-5-7-15(8-6-11)9-10-22-17-19-16-18-13(3)12(2)14(4)21(16)20-17/h5-8H,9-10H2,1-4H3.
What are the key properties of 5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 312.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91643048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).