3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile

C19H19N7 — CID 167799475

IUPAC3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCc2nnc(C3CC3)n2-c2ccccc2)c(C#N)c1C
InChIInChI=1S/C19H19N7/c1-12-13(2)22-24-18(16(12)10-20)21-11-17-23-25-19(14-8-9-14)26(17)15-6-4-3-5-7-15/h3-7,14H,8-9,11H2,1-2H3,(H,21,24)
InChIKeyZPLMHEXVIUFSQD-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.04
Rot. Bonds5

About 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 167799475) has the molecular formula C19H19N7 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID167799475
Molecular FormulaC19H19N7
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCc2nnc(C3CC3)n2-c2ccccc2)c(C#N)c1C
InChIInChI=1S/C19H19N7/c1-12-13(2)22-24-18(16(12)10-20)21-11-17-23-25-19(14-8-9-14)26(17)15-6-4-3-5-7-15/h3-7,14H,8-9,11H2,1-2H3,(H,21,24)
InChIKeyZPLMHEXVIUFSQD-UHFFFAOYSA-N
XLogP3.04
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 167807993
3-[[4-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 107232346
3-[[3-(hydroxymethyl)phenyl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 78942067
3-(furan-3-ylmethylamino)-5,6-dimethylpyridazine-4-carbonitrile
CID 47282315
5,6-dimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]pyridazine-4-carbonitrile
CID 36617158
5,6-dimethyl-3-[(2-morpholin-4-ylphenyl)methylamino]pyridazine-4-carbonitrile
CID 56821491
3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535199
5,6-dimethyl-3-(2-phenoxyethylamino)pyridazine-4-carbonitrile
CID 34013796
5,6-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]pyridazine-4-carbonitrile
CID 71880268
5,6-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]pyridazine-4-carbonitrile
CID 31536591
5,6-dimethyl-3-[(2-methylcyclopropyl)methylamino]pyridazine-4-carbonitrile
CID 47280760
3-[[(S)-cyclopropyl(phenyl)methyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 36628003

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 167799475) is 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCc2nnc(C3CC3)n2-c2ccccc2)c(C#N)c1C.
What is the InChIKey of 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is ZPLMHEXVIUFSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7/c1-12-13(2)22-24-18(16(12)10-20)21-11-17-23-25-19(14-8-9-14)26(17)15-6-4-3-5-7-15/h3-7,14H,8-9,11H2,1-2H3,(H,21,24).
What are the key properties of 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 345.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 167799475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).