2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine

C16H15N5O2 — CID 159111868

IUPAC2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCn1nc(-c2ccccn2)nc1-c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H15N5O2/c1-3-20-16(12-7-8-14(21(22)23)11(2)10-12)18-15(19-20)13-6-4-5-9-17-13/h4-10H,3H2,1-2H3
InChIKeyKEPHXDNYJJVUTO-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.24
Rot. Bonds4

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

2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 159111868) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID159111868
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine
SMILESCCn1nc(-c2ccccn2)nc1-c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H15N5O2/c1-3-20-16(12-7-8-14(21(22)23)11(2)10-12)18-15(19-20)13-6-4-5-9-17-13/h4-10H,3H2,1-2H3
InChIKeyKEPHXDNYJJVUTO-UHFFFAOYSA-N
XLogP3.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.24
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

N-(3-nitrophenyl)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine, 6
CID 6420140
Imidazo(1,2-b)(1,2,4)triazine, 6-(4-nitrophenyl)-2,3-diphenyl-
CID 342017
2-[2-(5-Fluoro-2''''-nitro-biphenyl-3-yl)-2H-tetrazol-5-yl]-pyridine
CID 44395669
3-(6-Quinolylmethyl)-6-(3-nitrophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57406221
3-{4-methyl-5-[(2-nitrobenzyl)thio]-4H-1,2,4-triazol-3-yl}pyridine
CID 758299
1-(2,6-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde (5-nitro-2-pyridinyl)hydrazone
CID 5936678
2-[(2E)-2-{[1-(2,4-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinyl]-5-nitropyridine
CID 9623510
8-ethynyl-1-methyl-6-(pyridin-2-yl)-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepine
CID 71811108
7-[(1,3-dimethylpyridinium-4-yl)methyl]-6-nitro-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ide
CID 4401276
3-(4-methyl-5-((4-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)pyridine
CID 892584
4-Methyl-3-[(4-nitrophenyl)methylthio]-5-(4-pyridyl)-1,2,4-triazole
CID 736288
4-[3-(2-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 12250893

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine (CID 159111868) is 2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine is CCn1nc(-c2ccccn2)nc1-c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is KEPHXDNYJJVUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-3-20-16(12-7-8-14(21(22)23)11(2)10-12)18-15(19-20)13-6-4-5-9-17-13/h4-10H,3H2,1-2H3.
What are the key properties of 2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine?
2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 309.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 159111868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).