(2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione

C17H18N4O3 — CID 67174218

IUPAC(2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione
SMILESCCO/C=C(/C(=O)c1ccc(-n2cncn2)nc1C)C(=O)C1CC1
InChIInChI=1S/C17H18N4O3/c1-3-24-8-14(16(22)12-4-5-12)17(23)13-6-7-15(20-11(13)2)21-10-18-9-19-21/h6-10,12H,3-5H2,1-2H3/b14-8+
InChIKeyWOAZFDODBHXLSR-RIYZIHGNSA-N
MW326.36 g/mol
LogP2.05
Rot. Bonds7

About (2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione

(2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione (PubChem CID 67174218) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione.

Molecular Properties

Compound Name(2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione
PubChem CID67174218
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione
SMILESCCO/C=C(/C(=O)c1ccc(-n2cncn2)nc1C)C(=O)C1CC1
InChIInChI=1S/C17H18N4O3/c1-3-24-8-14(16(22)12-4-5-12)17(23)13-6-7-15(20-11(13)2)21-10-18-9-19-21/h6-10,12H,3-5H2,1-2H3/b14-8+
InChIKeyWOAZFDODBHXLSR-RIYZIHGNSA-N
XLogP2.05
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione?
The IUPAC name of (2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione (CID 67174218) is (2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione.
What is the SMILES notation for (2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione?
The canonical SMILES for (2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione is CCO/C=C(/C(=O)c1ccc(-n2cncn2)nc1C)C(=O)C1CC1.
What is the InChIKey of (2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione?
The InChIKey is WOAZFDODBHXLSR-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-3-24-8-14(16(22)12-4-5-12)17(23)13-6-7-15(20-11(13)2)21-10-18-9-19-21/h6-10,12H,3-5H2,1-2H3/b14-8+.
What are the key properties of (2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione?
(2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione has a molecular weight of 326.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione is sourced from PubChem (CID 67174218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).