3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine

C15H12ClN5O3 — CID 90415803

IUPAC3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine
SMILESCOc1ncc(Cn2cnc([N+](=O)[O-])n2)cc1-c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN5O3/c1-24-14-13(11-3-2-4-12(16)6-11)5-10(7-17-14)8-20-9-18-15(19-20)21(22)23/h2-7,9H,8H2,1H3
InChIKeyATJYKTYDXOTIPX-UHFFFAOYSA-N
MW345.75 g/mol
LogP2.96
Rot. Bonds5

About 3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine

3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine (PubChem CID 90415803) has the molecular formula C15H12ClN5O3 and a molecular weight of 345.75 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine
PubChem CID90415803
Molecular FormulaC15H12ClN5O3
Molecular Weight345.75 g/mol
Exact Mass345.06
IUPAC Name3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine
SMILESCOc1ncc(Cn2cnc([N+](=O)[O-])n2)cc1-c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN5O3/c1-24-14-13(11-3-2-4-12(16)6-11)5-10(7-17-14)8-20-9-18-15(19-20)21(22)23/h2-7,9H,8H2,1H3
InChIKeyATJYKTYDXOTIPX-UHFFFAOYSA-N
XLogP2.96
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine?
The IUPAC name of 3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine (CID 90415803) is 3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine.
What is the SMILES notation for 3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine?
The canonical SMILES for 3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine is COc1ncc(Cn2cnc([N+](=O)[O-])n2)cc1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine?
The InChIKey is ATJYKTYDXOTIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O3/c1-24-14-13(11-3-2-4-12(16)6-11)5-10(7-17-14)8-20-9-18-15(19-20)21(22)23/h2-7,9H,8H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine?
3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine has a molecular weight of 345.75 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine is sourced from PubChem (CID 90415803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).