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

C22H20N6O2 — CID 18361840

IUPAC5-methyl-3-[6-[3-(6-methyl-2-pyridinyl)propoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
SMILESCc1cccc(CCCOc2nn3c(-c4cc(C)on4)nnc3c3ccccc23)n1
InChIInChI=1S/C22H20N6O2/c1-14-7-5-8-16(23-14)9-6-12-29-22-18-11-4-3-10-17(18)20-24-25-21(28(20)26-22)19-13-15(2)30-27-19/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3
InChIKeyFCJPBOCDDHAOHM-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.96
Rot. Bonds6

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

5-methyl-3-[6-[3-(6-methyl-2-pyridinyl)propoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole (PubChem CID 18361840) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-methyl-3-[6-[3-(6-methyl-2-pyridinyl)propoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[6-[3-(6-methyl-2-pyridinyl)propoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
PubChem CID18361840
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name5-methyl-3-[6-[3-(6-methyl-2-pyridinyl)propoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
SMILESCc1cccc(CCCOc2nn3c(-c4cc(C)on4)nnc3c3ccccc23)n1
InChIInChI=1S/C22H20N6O2/c1-14-7-5-8-16(23-14)9-6-12-29-22-18-11-4-3-10-17(18)20-24-25-21(28(20)26-22)19-13-15(2)30-27-19/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3
InChIKeyFCJPBOCDDHAOHM-UHFFFAOYSA-N
XLogP3.96
TPSA91.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
9-[3-(6-methyl-2-pyridinyl)propoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11235631
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
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-[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-[[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-(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
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
(2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid
CID 121362264
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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[6-[3-(6-methyl-2-pyridinyl)propoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The IUPAC name of 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) is 5-methyl-3-[6-[3-(6-methyl-2-pyridinyl)propoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[6-[3-(6-methyl-2-pyridinyl)propoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[6-[3-(6-methyl-2-pyridinyl)propoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole is Cc1cccc(CCCOc2nn3c(-c4cc(C)on4)nnc3c3ccccc23)n1.
What is the InChIKey of 5-methyl-3-[6-[3-(6-methyl-2-pyridinyl)propoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The InChIKey is FCJPBOCDDHAOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-14-7-5-8-16(23-14)9-6-12-29-22-18-11-4-3-10-17(18)20-24-25-21(28(20)26-22)19-13-15(2)30-27-19/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3.
What are the key properties of 5-methyl-3-[6-[3-(6-methyl-2-pyridinyl)propoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
5-methyl-3-[6-[3-(6-methyl-2-pyridinyl)propoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole has a molecular weight of 400.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[6-[3-(6-methyl-2-pyridinyl)propoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole is sourced from PubChem (CID 18361840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).