6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole

C12H13N3OS — CID 2973007

IUPAC6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCC1Cn2c(COc3ccccc3)nnc2S1
InChIInChI=1S/C12H13N3OS/c1-9-7-15-11(13-14-12(15)17-9)8-16-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyALZYDFCPRUUCNQ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.35
Rot. Bonds3

About 6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole

6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 2973007) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID2973007
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCC1Cn2c(COc3ccccc3)nnc2S1
InChIInChI=1S/C12H13N3OS/c1-9-7-15-11(13-14-12(15)17-9)8-16-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyALZYDFCPRUUCNQ-UHFFFAOYSA-N
XLogP2.35
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 2973007) is 6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole is CC1Cn2c(COc3ccccc3)nnc2S1.
What is the InChIKey of 6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is ALZYDFCPRUUCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-9-7-15-11(13-14-12(15)17-9)8-16-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 247.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(phenoxymethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 2973007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).