1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one

C13H11BrN6O2 — CID 140707178

IUPAC1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(Br)c2COc2cccnn2)c1=O
InChIInChI=1S/C13H11BrN6O2/c1-19-13(21)20(18-17-19)11-5-2-4-10(14)9(11)8-22-12-6-3-7-15-16-12/h2-7H,8H2,1H3
InChIKeyGSQHPLCRILIXPX-UHFFFAOYSA-N
MW363.18 g/mol
LogP1.10
Rot. Bonds4

About 1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one

1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 140707178) has the molecular formula C13H11BrN6O2 and a molecular weight of 363.18 g/mol. Its IUPAC name is 1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID140707178
Molecular FormulaC13H11BrN6O2
Molecular Weight363.18 g/mol
Exact Mass362.01
IUPAC Name1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(Br)c2COc2cccnn2)c1=O
InChIInChI=1S/C13H11BrN6O2/c1-19-13(21)20(18-17-19)11-5-2-4-10(14)9(11)8-22-12-6-3-7-15-16-12/h2-7H,8H2,1H3
InChIKeyGSQHPLCRILIXPX-UHFFFAOYSA-N
XLogP1.10
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719218
1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90262136
1-[3-bromo-2-[(5-chloro-1,3-thiazol-2-yl)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 140723892
1-[3-methoxy-2-(pyridin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707211
1-[3-iodo-2-(pyrazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707163
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129
1-[3-bromo-2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236373
1-[3-ethyl-2-(pyridin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707252
1-[2-[(4-acetyl-2-bromophenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262178
1-[3-ethyl-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707238
1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium
CID 140666970
1-[3-ethoxy-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707195

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one (CID 140707178) is 1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(Br)c2COc2cccnn2)c1=O.
What is the InChIKey of 1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is GSQHPLCRILIXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6O2/c1-19-13(21)20(18-17-19)11-5-2-4-10(14)9(11)8-22-12-6-3-7-15-16-12/h2-7H,8H2,1H3.
What are the key properties of 1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 363.18 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(pyridazin-3-yloxymethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140707178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).