(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide

C19H16N6O — CID 158162962

IUPAC(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide
SMILES[C-]#[N+]c1cncc(/C(=C\n2cnc(-c3cc(C)cc(C)c3)n2)C(N)=O)c1
InChIInChI=1S/C19H16N6O/c1-12-4-13(2)6-14(5-12)19-23-11-25(24-19)10-17(18(20)26)15-7-16(21-3)9-22-8-15/h4-11H,1-2H3,(H2,20,26)/b17-10+
InChIKeyJRUXYIAQJRLFBM-LICLKQGHSA-N
MW344.38 g/mol
LogP2.99
Rot. Bonds4

About (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide

(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide (PubChem CID 158162962) has the molecular formula C19H16N6O and a molecular weight of 344.38 g/mol. Its IUPAC name is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide
PubChem CID158162962
Molecular FormulaC19H16N6O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide
SMILES[C-]#[N+]c1cncc(/C(=C\n2cnc(-c3cc(C)cc(C)c3)n2)C(N)=O)c1
InChIInChI=1S/C19H16N6O/c1-12-4-13(2)6-14(5-12)19-23-11-25(24-19)10-17(18(20)26)15-7-16(21-3)9-22-8-15/h4-11H,1-2H3,(H2,20,26)/b17-10+
InChIKeyJRUXYIAQJRLFBM-LICLKQGHSA-N
XLogP2.99
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide (CID 158162962) is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide is [C-]#[N+]c1cncc(/C(=C\n2cnc(-c3cc(C)cc(C)c3)n2)C(N)=O)c1.
What is the InChIKey of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide?
The InChIKey is JRUXYIAQJRLFBM-LICLKQGHSA-N. The full InChI is InChI=1S/C19H16N6O/c1-12-4-13(2)6-14(5-12)19-23-11-25(24-19)10-17(18(20)26)15-7-16(21-3)9-22-8-15/h4-11H,1-2H3,(H2,20,26)/b17-10+.
What are the key properties of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide?
(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide has a molecular weight of 344.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(5-isocyano-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 158162962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).