2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C22H23N5O3S — CID 16653720

IUPAC2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOCc1nc2nc(SCc3ccccc3)nn2c(N)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H23N5O3S/c1-28-12-16-19(15-9-10-17(29-2)18(11-15)30-3)20(23)27-21(24-16)25-22(26-27)31-13-14-7-5-4-6-8-14/h4-11H,12-13,23H2,1-3H3
InChIKeyJSZOJGBGNJUPBM-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.83
Rot. Bonds8

About 2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 16653720) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID16653720
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOCc1nc2nc(SCc3ccccc3)nn2c(N)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H23N5O3S/c1-28-12-16-19(15-9-10-17(29-2)18(11-15)30-3)20(23)27-21(24-16)25-22(26-27)31-13-14-7-5-4-6-8-14/h4-11H,12-13,23H2,1-3H3
InChIKeyJSZOJGBGNJUPBM-UHFFFAOYSA-N
XLogP3.83
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 16653720) is 2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COCc1nc2nc(SCc3ccccc3)nn2c(N)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JSZOJGBGNJUPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-28-12-16-19(15-9-10-17(29-2)18(11-15)30-3)20(23)27-21(24-16)25-22(26-27)31-13-14-7-5-4-6-8-14/h4-11H,12-13,23H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 437.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-(3,4-dimethoxyphenyl)-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 16653720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).