3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile

C11H12BrN7 — CID 103098904

IUPAC3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(-n2nc(N)nc2Br)c(C#N)c1CC
InChIInChI=1S/C11H12BrN7/c1-3-6-7(5-13)9(17-16-8(6)4-2)19-10(12)15-11(14)18-19/h3-4H2,1-2H3,(H2,14,18)
InChIKeyVZSXMMHCZOHYOP-UHFFFAOYSA-N
MW322.17 g/mol
LogP1.40
Rot. Bonds3

About 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile

3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 103098904) has the molecular formula C11H12BrN7 and a molecular weight of 322.17 g/mol. Its IUPAC name is 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile
PubChem CID103098904
Molecular FormulaC11H12BrN7
Molecular Weight322.17 g/mol
Exact Mass321.03
IUPAC Name3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(-n2nc(N)nc2Br)c(C#N)c1CC
InChIInChI=1S/C11H12BrN7/c1-3-6-7(5-13)9(17-16-8(6)4-2)19-10(12)15-11(14)18-19/h3-4H2,1-2H3,(H2,14,18)
InChIKeyVZSXMMHCZOHYOP-UHFFFAOYSA-N
XLogP1.40
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-amino-3,5-dimethylpyrazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 80516510
3-(3-cyclopropylpyrazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 80510045
3-(3,4-dihydroxypyrrolidin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 106669370
3-(3,5-dioxopiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 80510131
1-(4-cyano-5,6-diethylpyridazin-3-yl)pyrazole-4-carboxamide
CID 80509976
3-(3-aminopiperidin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 80515008
2-[1-(4-cyano-5,6-diethylpyridazin-3-yl)azetidin-3-yl]propanoic acid
CID 116681863
3-(3,3-dimethylpiperazin-1-yl)-5,6-diethylpyridazine-4-carbonitrile
CID 82994484
1-(4-cyano-5,6-diethylpyridazin-3-yl)-N-methylpyrazole-3-carboxamide
CID 80506190
5,6-diethyl-3-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133378935
5,6-diethyl-3-(2-propan-2-ylpyrrolidin-1-yl)pyridazine-4-carbonitrile
CID 80510249
5,6-diethyl-3-(3-hydroxy-3-methylpiperidin-1-yl)pyridazine-4-carbonitrile
CID 115871295

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile (CID 103098904) is 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(-n2nc(N)nc2Br)c(C#N)c1CC.
What is the InChIKey of 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is VZSXMMHCZOHYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN7/c1-3-6-7(5-13)9(17-16-8(6)4-2)19-10(12)15-11(14)18-19/h3-4H2,1-2H3,(H2,14,18).
What are the key properties of 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile?
3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 322.17 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 103098904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).