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'}

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Related Compounds

3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[[3-(1-fluoroethyl)-1,2,4-triazol-1-yl]methyl]pyridine
CID 90440684
1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
CID 973667
1-[[5-(3-chlorophenyl)-6-(1-fluoroethoxy)-3-pyridinyl]methyl]-N-methyl-1,2,4-triazol-3-amine
CID 163992119
5-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-1-methylpyridin-2-one
CID 86304433
4-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-1,2-oxazole
CID 86296158
3-(3-fluorophenyl)-2-methoxy-5-(1,2,4-triazol-1-ylmethyl)pyridine
CID 86297536
1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
CID 674555
4-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]-N,N-dimethylpyrimidin-2-amine
CID 142769145
3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(4-ethylimidazol-1-yl)methyl]pyridine
CID 90440708
(1Z,3Z)-2-[[5-(3-chlorophenyl)-6-methoxy-3-pyridinyl]methyl]penta-1,3-diene-1,4-diamine
CID 134447582
5-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]-2-methoxypyrimidine
CID 86296758
N-[(3-chlorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)-N-propan-2-ylacetamide
CID 87019889

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).