(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide

C19H18ClN5O3 — CID 55962088

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cccnc2-n2cncn2)cc(Cl)c1OC
InChIInChI=1S/C19H18ClN5O3/c1-27-16-9-13(8-15(20)18(16)28-2)5-6-17(26)23-10-14-4-3-7-22-19(14)25-12-21-11-24-25/h3-9,11-12H,10H2,1-2H3,(H,23,26)/b6-5+
InChIKeyAVUBNXNOQLUQBJ-AATRIKPKSA-N
MW399.84 g/mol
LogP2.66
Rot. Bonds7

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide (PubChem CID 55962088) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide
PubChem CID55962088
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2cccnc2-n2cncn2)cc(Cl)c1OC
InChIInChI=1S/C19H18ClN5O3/c1-27-16-9-13(8-15(20)18(16)28-2)5-6-17(26)23-10-14-4-3-7-22-19(14)25-12-21-11-24-25/h3-9,11-12H,10H2,1-2H3,(H,23,26)/b6-5+
InChIKeyAVUBNXNOQLUQBJ-AATRIKPKSA-N
XLogP2.66
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 55699325
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 8869884
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 46590061
1-[(2,5-dimethoxyphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55747504
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]prop-2-enamide
CID 98807950
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 26241433
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 60532410
1-[2-(4-methoxyphenoxy)ethyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55744071
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(3-ethoxyphenyl)methyl]prop-2-enamide
CID 98812251
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
(E)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-3-pyridin-3-ylprop-2-enamide
CID 51079398

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide (CID 55962088) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCc2cccnc2-n2cncn2)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide?
The InChIKey is AVUBNXNOQLUQBJ-AATRIKPKSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-27-16-9-13(8-15(20)18(16)28-2)5-6-17(26)23-10-14-4-3-7-22-19(14)25-12-21-11-24-25/h3-9,11-12H,10H2,1-2H3,(H,23,26)/b6-5+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide has a molecular weight of 399.84 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 55962088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).