3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole

C16H12N8O2 — CID 70106251

IUPAC3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
SMILESCn1cnc(COc2nn3c(-c4ccon4)nnc3c3ccccc23)n1
InChIInChI=1S/C16H12N8O2/c1-23-9-17-13(20-23)8-25-16-11-5-3-2-4-10(11)14-18-19-15(24(14)21-16)12-6-7-26-22-12/h2-7,9H,8H2,1H3
InChIKeyQCLVWKZJJWBCGI-UHFFFAOYSA-N
MW348.33 g/mol
LogP1.64
Rot. Bonds4

About 3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole

3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole (PubChem CID 70106251) has the molecular formula C16H12N8O2 and a molecular weight of 348.33 g/mol. Its IUPAC name is 3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
PubChem CID70106251
Molecular FormulaC16H12N8O2
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC Name3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
SMILESCn1cnc(COc2nn3c(-c4ccon4)nnc3c3ccccc23)n1
InChIInChI=1S/C16H12N8O2/c1-23-9-17-13(20-23)8-25-16-11-5-3-2-4-10(11)14-18-19-15(24(14)21-16)12-6-7-26-22-12/h2-7,9H,8H2,1H3
InChIKeyQCLVWKZJJWBCGI-UHFFFAOYSA-N
XLogP1.64
TPSA109.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[6-[(1-propyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
CID 18361844
5-methyl-3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2,4-oxadiazole
CID 18361782
N,N-dimethyl-2-[5-[[3-(1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-1,2,4-triazol-1-yl]ethanamine
CID 131724950
3-[7-(cyclobutadienyl)-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole
CID 67486268
3-(5-methyl-1,2-oxazol-3-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 18361817
7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 66659827
4-tert-butyl-1-[(1-methyl-1,2,4-triazol-3-yl)methoxy]isoquinoline
CID 167341681
3-[6-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole
CID 18361833
3-[7-cyclobutyl-8-methoxy-6-(1-methyl-1,2,4-triazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazole
CID 154494094
3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole
CID 131724937
N,N-dimethyl-2-[6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]propan-2-amine
CID 70098294
6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylic acid
CID 139493946

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The IUPAC name of 3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole (CID 70106251) is 3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The canonical SMILES for 3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole is Cn1cnc(COc2nn3c(-c4ccon4)nnc3c3ccccc23)n1.
What is the InChIKey of 3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The InChIKey is QCLVWKZJJWBCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N8O2/c1-23-9-17-13(20-23)8-25-16-11-5-3-2-4-10(11)14-18-19-15(24(14)21-16)12-6-7-26-22-12/h2-7,9H,8H2,1H3.
What are the key properties of 3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole has a molecular weight of 348.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole is sourced from PubChem (CID 70106251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).