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

C13H10N4O2S — CID 1477773

IUPAC7-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nccc(-c3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C13H10N4O2S/c1-20-13-15-12-14-5-4-9(17(12)16-13)8-2-3-10-11(6-8)19-7-18-10/h2-6H,7H2,1H3
InChIKeyHBVDSXJNHFDLNX-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.24
Rot. Bonds2

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

7-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1477773) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1477773
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name7-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nccc(-c3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C13H10N4O2S/c1-20-13-15-12-14-5-4-9(17(12)16-13)8-2-3-10-11(6-8)19-7-18-10/h2-6H,7H2,1H3
InChIKeyHBVDSXJNHFDLNX-UHFFFAOYSA-N
XLogP2.24
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1477773) is 7-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2nccc(-c3ccc4c(c3)OCO4)n2n1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HBVDSXJNHFDLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c1-20-13-15-12-14-5-4-9(17(12)16-13)8-2-3-10-11(6-8)19-7-18-10/h2-6H,7H2,1H3.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 286.32 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1477773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).