4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine

C14H11N5O3 — CID 46882218

IUPAC4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
SMILESCOc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N5O3/c1-22-12-3-2-10(8-11(12)19(20)21)14-16-13(17-18-14)9-4-6-15-7-5-9/h2-8H,1H3,(H,16,17,18)
InChIKeyXQGZFJDFNCJRDP-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.45
Rot. Bonds4

About 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine

4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 46882218) has the molecular formula C14H11N5O3 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID46882218
Molecular FormulaC14H11N5O3
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Name4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
SMILESCOc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N5O3/c1-22-12-3-2-10(8-11(12)19(20)21)14-16-13(17-18-14)9-4-6-15-7-5-9/h2-8H,1H3,(H,16,17,18)
InChIKeyXQGZFJDFNCJRDP-UHFFFAOYSA-N
XLogP2.45
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(3-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)-2-methylpyridine
CID 10286846
2-chloro-4-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)pyridine
CID 12991042
4-(3-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)pyridine
CID 12991055
4-(3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)-2-methylpyridine
CID 22032889
1-(4-methoxy-3-nitrophenyl)-2-{[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1234935
3-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)pyridine
CID 22032897
2-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 86072887
2-[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]pyridine
CID 2501103
4-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)-2-methoxypyridine
CID 12991049
2-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)pyridine
CID 22032894
3-[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]pyridine
CID 20285802
2-chloro-4-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)-6-methylpyridine
CID 44570061

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine (CID 46882218) is 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine is COc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is XQGZFJDFNCJRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3/c1-22-12-3-2-10(8-11(12)19(20)21)14-16-13(17-18-14)9-4-6-15-7-5-9/h2-8H,1H3,(H,16,17,18).
What are the key properties of 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine?
4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 297.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 46882218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).