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

C15H13N5O3 — CID 22032889

IUPAC4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridine
SMILESCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N5O3/c1-9-7-11(5-6-16-9)15-17-14(18-19-15)10-3-4-13(23-2)12(8-10)20(21)22/h3-8H,1-2H3,(H,17,18,19)
InChIKeyZHCKPBKNEQACID-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.76
Rot. Bonds4

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

4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridine (PubChem CID 22032889) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridine.

Molecular Properties

Compound Name4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridine
PubChem CID22032889
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Name4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridine
SMILESCOc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N5O3/c1-9-7-11(5-6-16-9)15-17-14(18-19-15)10-3-4-13(23-2)12(8-10)20(21)22/h3-8H,1-2H3,(H,17,18,19)
InChIKeyZHCKPBKNEQACID-UHFFFAOYSA-N
XLogP2.76
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.76
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)pyridine
CID 46882218
2-(4-Methoxy-3-nitrophenyl)imidazo[1,2-a]pyridine
CID 828035
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]-2-methylpyridine?
The IUPAC name of 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridine (CID 22032889) is 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridine.
What is the SMILES notation for 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridine?
The canonical SMILES for 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridine is COc1ccc(-c2n[nH]c(-c3ccnc(C)c3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridine?
The InChIKey is ZHCKPBKNEQACID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-9-7-11(5-6-16-9)15-17-14(18-19-15)10-3-4-13(23-2)12(8-10)20(21)22/h3-8H,1-2H3,(H,17,18,19).
What are the key properties of 4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridine?
4-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridine has a molecular weight of 311.30 g/mol, XLogP of 2.76, 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]-2-methylpyridine is sourced from PubChem (CID 22032889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).