[2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate

C16H13N5O3 — CID 881723

IUPAC[2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate
SMILESCOc1cc(C=Nn2cnnc2)ccc1OC(=O)c1ccncc1
InChIInChI=1S/C16H13N5O3/c1-23-15-8-12(9-20-21-10-18-19-11-21)2-3-14(15)24-16(22)13-4-6-17-7-5-13/h2-11H,1H3
InChIKeyXMQVXKTXHKEBAB-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.78
Rot. Bonds5

About [2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate

[2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate (PubChem CID 881723) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is [2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate
PubChem CID881723
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name[2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate
SMILESCOc1cc(C=Nn2cnnc2)ccc1OC(=O)c1ccncc1
InChIInChI=1S/C16H13N5O3/c1-23-15-8-12(9-20-21-10-18-19-11-21)2-3-14(15)24-16(22)13-4-6-17-7-5-13/h2-11H,1H3
InChIKeyXMQVXKTXHKEBAB-UHFFFAOYSA-N
XLogP1.78
TPSA91.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate 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

[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 4011068
methyl 2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetate
CID 5344281
[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 2690726
[2-methoxy-4-[(Z)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] pyridine-4-carboxylate
CID 9074890
[2-methoxy-4-[(Z)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] pyridine-4-carboxylate
CID 9211835
1-(3-chloro-4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 4535842
5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 6288190
[4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 9295306
[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 9023683
[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] methyl carbonate
CID 3373478
[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 9023689
1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 3943394

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate?
The IUPAC name of [2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate (CID 881723) is [2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate?
The canonical SMILES for [2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate is COc1cc(C=Nn2cnnc2)ccc1OC(=O)c1ccncc1.
What is the InChIKey of [2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate?
The InChIKey is XMQVXKTXHKEBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-23-15-8-12(9-20-21-10-18-19-11-21)2-3-14(15)24-16(22)13-4-6-17-7-5-13/h2-11H,1H3.
What are the key properties of [2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate?
[2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate has a molecular weight of 323.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(1,2,4-triazol-4-yliminomethyl)phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 881723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).