3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole

C12H12N6OS — CID 154788279

IUPAC3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole
SMILESCc1ccsc1-c1noc(-c2nc3n(n2)CCCN3)n1
InChIInChI=1S/C12H12N6OS/c1-7-3-6-20-8(7)9-14-11(19-17-9)10-15-12-13-4-2-5-18(12)16-10/h3,6H,2,4-5H2,1H3,(H,13,15,16)
InChIKeyGEQIKTRJMSWPMM-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.18
Rot. Bonds2

About 3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole

3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole (PubChem CID 154788279) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole
PubChem CID154788279
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole
SMILESCc1ccsc1-c1noc(-c2nc3n(n2)CCCN3)n1
InChIInChI=1S/C12H12N6OS/c1-7-3-6-20-8(7)9-14-11(19-17-9)10-15-12-13-4-2-5-18(12)16-10/h3,6H,2,4-5H2,1H3,(H,13,15,16)
InChIKeyGEQIKTRJMSWPMM-UHFFFAOYSA-N
XLogP2.18
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole (CID 154788279) is 3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole is Cc1ccsc1-c1noc(-c2nc3n(n2)CCCN3)n1.
What is the InChIKey of 3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is GEQIKTRJMSWPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-7-3-6-20-8(7)9-14-11(19-17-9)10-15-12-13-4-2-5-18(12)16-10/h3,6H,2,4-5H2,1H3,(H,13,15,16).
What are the key properties of 3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole?
3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 288.34 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylthiophen-2-yl)-5-(4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 154788279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).