5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile

C18H16N6O2 — CID 18101762

IUPAC5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCCC(c2nnc3ccccn23)C1
InChIInChI=1S/C18H16N6O2/c19-11-14-10-15(24(25)26)6-7-16(14)22-8-3-4-13(12-22)18-21-20-17-5-1-2-9-23(17)18/h1-2,5-7,9-10,13H,3-4,8,12H2
InChIKeyTUBWCJWDQGBICI-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.89
Rot. Bonds3

About 5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile

5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile (PubChem CID 18101762) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile
PubChem CID18101762
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCCC(c2nnc3ccccn23)C1
InChIInChI=1S/C18H16N6O2/c19-11-14-10-15(24(25)26)6-7-16(14)22-8-3-4-13(12-22)18-21-20-17-5-1-2-9-23(17)18/h1-2,5-7,9-10,13H,3-4,8,12H2
InChIKeyTUBWCJWDQGBICI-UHFFFAOYSA-N
XLogP2.89
TPSA100.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 27869333
(4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35897188
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
N-methyl-5-nitro-2-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]benzamide
CID 133345653
3-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 86797164
[4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 38717695
1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
CID 75397530
1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 43063352
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
[5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 138009062
2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyridine-4-carbonitrile
CID 100755900
3-phenyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-1,2,4-oxadiazole
CID 42955986

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile (CID 18101762) is 5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCCC(c2nnc3ccccn23)C1.
What is the InChIKey of 5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile?
The InChIKey is TUBWCJWDQGBICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c19-11-14-10-15(24(25)26)6-7-16(14)22-8-3-4-13(12-22)18-21-20-17-5-1-2-9-23(17)18/h1-2,5-7,9-10,13H,3-4,8,12H2.
What are the key properties of 5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile?
5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile has a molecular weight of 348.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 18101762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).