3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile

C18H15FN6O — CID 171820455

IUPAC3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C=O)nc(NCCC#N)c1
InChIInChI=1S/C18H15FN6O/c1-25-11-22-24-18(25)16-9-13(19)3-4-15(16)12-7-14(10-26)23-17(8-12)21-6-2-5-20/h3-4,7-11H,2,6H2,1H3,(H,21,23)
InChIKeyUUFZGXWZTBSRNH-UHFFFAOYSA-N
MW350.36 g/mol
LogP2.82
Rot. Bonds6

About 3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile

3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile (PubChem CID 171820455) has the molecular formula C18H15FN6O and a molecular weight of 350.36 g/mol. Its IUPAC name is 3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile
PubChem CID171820455
Molecular FormulaC18H15FN6O
Molecular Weight350.36 g/mol
Exact Mass350.13
IUPAC Name3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C=O)nc(NCCC#N)c1
InChIInChI=1S/C18H15FN6O/c1-25-11-22-24-18(25)16-9-13(19)3-4-15(16)12-7-14(10-26)23-17(8-12)21-6-2-5-20/h3-4,7-11H,2,6H2,1H3,(H,21,23)
InChIKeyUUFZGXWZTBSRNH-UHFFFAOYSA-N
XLogP2.82
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile?
The IUPAC name of 3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile (CID 171820455) is 3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile.
What is the SMILES notation for 3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile?
The canonical SMILES for 3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile is Cn1cnnc1-c1cc(F)ccc1-c1cc(C=O)nc(NCCC#N)c1.
What is the InChIKey of 3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile?
The InChIKey is UUFZGXWZTBSRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O/c1-25-11-22-24-18(25)16-9-13(19)3-4-15(16)12-7-14(10-26)23-17(8-12)21-6-2-5-20/h3-4,7-11H,2,6H2,1H3,(H,21,23).
What are the key properties of 3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile?
3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile has a molecular weight of 350.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-formyl-2-pyridinyl]amino]propanenitrile is sourced from PubChem (CID 171820455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).