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

C22H16N8O2 — CID 18361779

IUPAC3-[6-[(6-imidazol-1-yl-2-pyridinyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2nnc3c4ccccc4c(OCc4cccc(-n5ccnc5)n4)nn23)no1
InChIInChI=1S/C22H16N8O2/c1-14-11-18(28-32-14)21-26-25-20-16-6-2-3-7-17(16)22(27-30(20)21)31-12-15-5-4-8-19(24-15)29-10-9-23-13-29/h2-11,13H,12H2,1H3
InChIKeyDEBHLTNUMJKCKL-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.40
Rot. Bonds5

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

3-[6-[(6-imidazol-1-yl-2-pyridinyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole (PubChem CID 18361779) has the molecular formula C22H16N8O2 and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-[6-[(6-imidazol-1-yl-2-pyridinyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[6-[(6-imidazol-1-yl-2-pyridinyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole
PubChem CID18361779
Molecular FormulaC22H16N8O2
Molecular Weight424.42 g/mol
Exact Mass424.14
IUPAC Name3-[6-[(6-imidazol-1-yl-2-pyridinyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2nnc3c4ccccc4c(OCc4cccc(-n5ccnc5)n4)nn23)no1
InChIInChI=1S/C22H16N8O2/c1-14-11-18(28-32-14)21-26-25-20-16-6-2-3-7-17(16)22(27-30(20)21)31-12-15-5-4-8-19(24-15)29-10-9-23-13-29/h2-11,13H,12H2,1H3
InChIKeyDEBHLTNUMJKCKL-UHFFFAOYSA-N
XLogP3.40
TPSA109.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(6-imidazol-1-yl-2-pyridinyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 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) is 3-[6-[(6-imidazol-1-yl-2-pyridinyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[6-[(6-imidazol-1-yl-2-pyridinyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[6-[(6-imidazol-1-yl-2-pyridinyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole is Cc1cc(-c2nnc3c4ccccc4c(OCc4cccc(-n5ccnc5)n4)nn23)no1.
What is the InChIKey of 3-[6-[(6-imidazol-1-yl-2-pyridinyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole?
The InChIKey is DEBHLTNUMJKCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N8O2/c1-14-11-18(28-32-14)21-26-25-20-16-6-2-3-7-17(16)22(27-30(20)21)31-12-15-5-4-8-19(24-15)29-10-9-23-13-29/h2-11,13H,12H2,1H3.
What are the key properties of 3-[6-[(6-imidazol-1-yl-2-pyridinyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole?
3-[6-[(6-imidazol-1-yl-2-pyridinyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole has a molecular weight of 424.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(6-imidazol-1-yl-2-pyridinyl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 18361779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).