3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole

C18H15BrN8O2 — CID 131724937

IUPAC3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2nnc3c4ccccc4c(OCc4cnnn4CCBr)nn23)no1
InChIInChI=1S/C18H15BrN8O2/c1-11-8-15(24-29-11)17-22-21-16-13-4-2-3-5-14(13)18(23-27(16)17)28-10-12-9-20-25-26(12)7-6-19/h2-5,8-9H,6-7,10H2,1H3
InChIKeyKKOPEAICUGIHJT-UHFFFAOYSA-N
MW455.28 g/mol
LogP2.81
Rot. Bonds6

About 3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole

3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole (PubChem CID 131724937) has the molecular formula C18H15BrN8O2 and a molecular weight of 455.28 g/mol. Its IUPAC name is 3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole
PubChem CID131724937
Molecular FormulaC18H15BrN8O2
Molecular Weight455.28 g/mol
Exact Mass454.05
IUPAC Name3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2nnc3c4ccccc4c(OCc4cnnn4CCBr)nn23)no1
InChIInChI=1S/C18H15BrN8O2/c1-11-8-15(24-29-11)17-22-21-16-13-4-2-3-5-14(13)18(23-27(16)17)28-10-12-9-20-25-26(12)7-6-19/h2-5,8-9H,6-7,10H2,1H3
InChIKeyKKOPEAICUGIHJT-UHFFFAOYSA-N
XLogP2.81
TPSA109.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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
N-[[3-methyl-5-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]triazol-4-yl]methyl]-N-propan-2-ylpropan-2-amine
CID 10227387
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
1,4-dimethylpiperazine;6-[[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde
CID 145324816
5-methyl-3-[6-[3-(6-methyl-2-pyridinyl)propoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
CID 18361840
3-[6-[(6-imidazol-1-yl-2-pyridinyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole
CID 18361779
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
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
methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate
CID 175878042
2-[[6-(5-methyl-1,2-oxazol-3-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile
CID 18413895
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
(3,3-difluoroazetidin-1-yl)-[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]methanone
CID 139493954

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 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) is 3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole is Cc1cc(-c2nnc3c4ccccc4c(OCc4cnnn4CCBr)nn23)no1.
What is the InChIKey of 3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole?
The InChIKey is KKOPEAICUGIHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN8O2/c1-11-8-15(24-29-11)17-22-21-16-13-4-2-3-5-14(13)18(23-27(16)17)28-10-12-9-20-25-26(12)7-6-19/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole?
3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole has a molecular weight of 455.28 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-(2-bromoethyl)triazol-4-yl]methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 131724937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).