2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine

C14H11N5O2 — CID 57341267

IUPAC2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine
SMILESCc1ccc(-c2cn(-c3ccc([N+](=O)[O-])cn3)nn2)cc1
InChIInChI=1S/C14H11N5O2/c1-10-2-4-11(5-3-10)13-9-18(17-16-13)14-7-6-12(8-15-14)19(20)21/h2-9H,1H3
InChIKeyTVNUXPCGYVJOME-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.55
Rot. Bonds3

About 2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine

2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine (PubChem CID 57341267) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine
PubChem CID57341267
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Name2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine
SMILESCc1ccc(-c2cn(-c3ccc([N+](=O)[O-])cn3)nn2)cc1
InChIInChI=1S/C14H11N5O2/c1-10-2-4-11(5-3-10)13-9-18(17-16-13)14-7-6-12(8-15-14)19(20)21/h2-9H,1H3
InChIKeyTVNUXPCGYVJOME-UHFFFAOYSA-N
XLogP2.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
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

5-nitro-2-(4-phenyltriazol-1-yl)pyridine
CID 57341266
5-nitro-2-(4-nitropyrazol-1-yl)pyridine
CID 12602756
2-methyl-6-[4-(4-methylphenyl)triazol-1-yl]pyridine
CID 71552175
2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 138373950
1-(2,4-dimethylphenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 3713602
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
2-(4-methylphenyl)sulfanyl-5-nitropyridine
CID 2800116
4-(4-nitrophenyl)-1-(1,1,2,2,2-pentafluoroethyl)triazole
CID 171362997
ethane;2-methyl-5-nitropyridine
CID 123657002
1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 16797151
2-(3,5-diphenylpyrazol-1-yl)-5-nitropyridine
CID 12602752
1-(4-chlorophenyl)-4-(4-methylphenyl)triazole
CID 134686857

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine?
The IUPAC name of 2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine (CID 57341267) is 2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine.
What is the SMILES notation for 2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine?
The canonical SMILES for 2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine is Cc1ccc(-c2cn(-c3ccc([N+](=O)[O-])cn3)nn2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine?
The InChIKey is TVNUXPCGYVJOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c1-10-2-4-11(5-3-10)13-9-18(17-16-13)14-7-6-12(8-15-14)19(20)21/h2-9H,1H3.
What are the key properties of 2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine?
2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine has a molecular weight of 281.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)triazol-1-yl]-5-nitropyridine is sourced from PubChem (CID 57341267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).