2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

C18H22N4O2S — CID 44724256

IUPAC2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cc(SC)nc3nc(C(C)(C)C)nn23)cc1OC
InChIInChI=1S/C18H22N4O2S/c1-18(2,3)16-20-17-19-15(25-6)10-12(22(17)21-16)11-7-8-13(23-4)14(9-11)24-5/h7-10H,1-6H3
InChIKeyUEBAJWKFLSCVBF-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.83
Rot. Bonds4

About 2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 44724256) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID44724256
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cc(SC)nc3nc(C(C)(C)C)nn23)cc1OC
InChIInChI=1S/C18H22N4O2S/c1-18(2,3)16-20-17-19-15(25-6)10-12(22(17)21-16)11-7-8-13(23-4)14(9-11)24-5/h7-10H,1-6H3
InChIKeyUEBAJWKFLSCVBF-UHFFFAOYSA-N
XLogP3.83
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 44724256) is 2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(-c2cc(SC)nc3nc(C(C)(C)C)nn23)cc1OC.
What is the InChIKey of 2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is UEBAJWKFLSCVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-18(2,3)16-20-17-19-15(25-6)10-12(22(17)21-16)11-7-8-13(23-4)14(9-11)24-5/h7-10H,1-6H3.
What are the key properties of 2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 358.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(3,4-dimethoxyphenyl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 44724256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).