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

C16H13N9O2 — CID 18361782

IUPAC5-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
SMILESCc1nc(-c2nnc3c4ccccc4c(OCc4ncn(C)n4)nn23)no1
InChIInChI=1S/C16H13N9O2/c1-9-18-13(23-27-9)15-20-19-14-10-5-3-4-6-11(10)16(22-25(14)15)26-7-12-17-8-24(2)21-12/h3-6,8H,7H2,1-2H3
InChIKeyIFPSSXVBYPODJA-UHFFFAOYSA-N
MW363.34 g/mol
LogP1.34
Rot. Bonds4

About 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

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 (PubChem CID 18361782) has the molecular formula C16H13N9O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID18361782
Molecular FormulaC16H13N9O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name5-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
SMILESCc1nc(-c2nnc3c4ccccc4c(OCc4ncn(C)n4)nn23)no1
InChIInChI=1S/C16H13N9O2/c1-9-18-13(23-27-9)15-20-19-14-10-5-3-4-6-11(10)16(22-25(14)15)26-7-12-17-8-24(2)21-12/h3-6,8H,7H2,1-2H3
InChIKeyIFPSSXVBYPODJA-UHFFFAOYSA-N
XLogP1.34
TPSA121.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2nnc3c4ccccc4c(OCc4ncn(C)n4)nn23)no1.
What is the InChIKey of 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?
The InChIKey is IFPSSXVBYPODJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N9O2/c1-9-18-13(23-27-9)15-20-19-14-10-5-3-4-6-11(10)16(22-25(14)15)26-7-12-17-8-24(2)21-12/h3-6,8H,7H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 363.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18361782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).