3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C19H15ClN6 — CID 171820453

IUPAC3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESC#CCCNc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(Cl)n1
InChIInChI=1S/C19H15ClN6/c1-3-4-7-22-18-10-14(9-17(20)24-18)16-8-13(11-21)5-6-15(16)19-25-23-12-26(19)2/h1,5-6,8-10,12H,4,7H2,2H3,(H,22,24)
InChIKeyAQLQMRDJHYRCOC-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.50
Rot. Bonds5

About 3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171820453) has the molecular formula C19H15ClN6 and a molecular weight of 362.82 g/mol. Its IUPAC name is 3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID171820453
Molecular FormulaC19H15ClN6
Molecular Weight362.82 g/mol
Exact Mass362.10
IUPAC Name3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESC#CCCNc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(Cl)n1
InChIInChI=1S/C19H15ClN6/c1-3-4-7-22-18-10-14(9-17(20)24-18)16-8-13(11-21)5-6-15(16)19-25-23-12-26(19)2/h1,5-6,8-10,12H,4,7H2,2H3,(H,22,24)
InChIKeyAQLQMRDJHYRCOC-UHFFFAOYSA-N
XLogP3.50
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(but-3-ynylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515966
6-(2-cyanoethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid
CID 171820382
3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile
CID 171820455
3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515586
3-[2-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515071
3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;propane
CID 171515976
3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-(2-cyanoethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;ethane
CID 171820478
3-[2-(2-cyanoethylamino)-6-[5-[[(3R)-3-methoxypiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 174268990
3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[(2S)-2-propan-2-ylpiperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515024
3-[2-(2-cyclopropylethylamino)-6-[[2-formyl-4-(hydroxymethyl)-6-(trifluoromethyl)phenyl]methyl-methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171514929
3-[2-(2-cyclopropylethylamino)-6-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 174270141
6-chloro-N,N-dimethyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-2-amine
CID 167421238

Frequently Asked Questions

What is the IUPAC name of 3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171820453) is 3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is C#CCCNc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(Cl)n1.
What is the InChIKey of 3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is AQLQMRDJHYRCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6/c1-3-4-7-22-18-10-14(9-17(20)24-18)16-8-13(11-21)5-6-15(16)19-25-23-12-26(19)2/h1,5-6,8-10,12H,4,7H2,2H3,(H,22,24).
What are the key properties of 3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 362.82 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(but-3-ynylamino)-6-chloro-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 171820453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).