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

C14H11N5O2 — CID 43826489

IUPAC3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESCc1cc(-c2nc(-c3cccnc3)n[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11N5O2/c1-9-7-10(4-5-12(9)19(20)21)13-16-14(18-17-13)11-3-2-6-15-8-11/h2-8H,1H3,(H,16,17,18)
InChIKeyWFKSGWKBBMMTET-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.75
Rot. Bonds3

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

3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 43826489) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID43826489
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Name3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESCc1cc(-c2nc(-c3cccnc3)n[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11N5O2/c1-9-7-10(4-5-12(9)19(20)21)13-16-14(18-17-13)11-3-2-6-15-8-11/h2-8H,1H3,(H,16,17,18)
InChIKeyWFKSGWKBBMMTET-UHFFFAOYSA-N
XLogP2.75
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole
CID 101494239
3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 918282
4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid
CID 177307387
3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 43826555
4-methylbenzenesulfonic acid;2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzonitrile
CID 158947264
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
6-methyl-3-nitro-2-pyridin-3-ylpyridine
CID 46316012
5-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
CID 43826587
3-(3-methyl-4-nitrophenoxy)pyridine
CID 19042898
3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
CID 3089181
2-chloro-3-nitro-6-pyridin-3-ylpyridine
CID 20550319
2-(3-methyl-4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrazine
CID 67799385

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine (CID 43826489) is 3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine is Cc1cc(-c2nc(-c3cccnc3)n[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is WFKSGWKBBMMTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c1-9-7-10(4-5-12(9)19(20)21)13-16-14(18-17-13)11-3-2-6-15-8-11/h2-8H,1H3,(H,16,17,18).
What are the key properties of 3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine?
3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 281.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 43826489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).