5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole

C17H12N6O2S — CID 18361756

IUPAC5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
SMILESCc1cc(-c2nnc3c4ccccc4c(OCc4cscn4)nn23)no1
InChIInChI=1S/C17H12N6O2S/c1-10-6-14(22-25-10)16-20-19-15-12-4-2-3-5-13(12)17(21-23(15)16)24-7-11-8-26-9-18-11/h2-6,8-9H,7H2,1H3
InChIKeyBKECKDABJDBQRH-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.28
Rot. Bonds4

About 5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole

5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole (PubChem CID 18361756) has the molecular formula C17H12N6O2S and a molecular weight of 364.39 g/mol. Its IUPAC name is 5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
PubChem CID18361756
Molecular FormulaC17H12N6O2S
Molecular Weight364.39 g/mol
Exact Mass364.07
IUPAC Name5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
SMILESCc1cc(-c2nnc3c4ccccc4c(OCc4cscn4)nn23)no1
InChIInChI=1S/C17H12N6O2S/c1-10-6-14(22-25-10)16-20-19-15-12-4-2-3-5-13(12)17(21-23(15)16)24-7-11-8-26-9-18-11/h2-6,8-9H,7H2,1H3
InChIKeyBKECKDABJDBQRH-UHFFFAOYSA-N
XLogP3.28
TPSA91.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole (CID 18361756) is 5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole is Cc1cc(-c2nnc3c4ccccc4c(OCc4cscn4)nn23)no1.
What is the InChIKey of 5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The InChIKey is BKECKDABJDBQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O2S/c1-10-6-14(22-25-10)16-20-19-15-12-4-2-3-5-13(12)17(21-23(15)16)24-7-11-8-26-9-18-11/h2-6,8-9H,7H2,1H3.
What are the key properties of 5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole has a molecular weight of 364.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[6-(1,3-thiazol-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole is sourced from PubChem (CID 18361756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).