(E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide

C17H15ClN4O — CID 52827378

IUPAC(E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
SMILESCN(Cc1nnc2ccccn12)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4O/c1-21(12-16-20-19-15-4-2-3-11-22(15)16)17(23)10-7-13-5-8-14(18)9-6-13/h2-11H,12H2,1H3/b10-7+
InChIKeyHGRZJSOVYCANTR-JXMROGBWSA-N
MW326.79 g/mol
LogP3.05
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 52827378) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
PubChem CID52827378
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name(E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
SMILESCN(Cc1nnc2ccccn12)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4O/c1-21(12-16-20-19-15-4-2-3-11-22(15)16)17(23)10-7-13-5-8-14(18)9-6-13/h2-11H,12H2,1H3/b10-7+
InChIKeyHGRZJSOVYCANTR-JXMROGBWSA-N
XLogP3.05
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide (CID 52827378) is (E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide is CN(Cc1nnc2ccccn12)C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is HGRZJSOVYCANTR-JXMROGBWSA-N. The full InChI is InChI=1S/C17H15ClN4O/c1-21(12-16-20-19-15-4-2-3-11-22(15)16)17(23)10-7-13-5-8-14(18)9-6-13/h2-11H,12H2,1H3/b10-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 326.79 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 52827378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).