(4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

C18H17N5O3 — CID 35897188

IUPAC(4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C18H17N5O3/c24-18(14-4-6-15(7-5-14)23(25)26)21-11-8-13(9-12-21)17-20-19-16-3-1-2-10-22(16)17/h1-7,10,13H,8-9,11-12H2
InChIKeyCNEYDOYRMYPHSJ-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.66
Rot. Bonds3

About (4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

(4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 35897188) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID35897188
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name(4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C18H17N5O3/c24-18(14-4-6-15(7-5-14)23(25)26)21-11-8-13(9-12-21)17-20-19-16-3-1-2-10-22(16)17/h1-7,10,13H,8-9,11-12H2
InChIKeyCNEYDOYRMYPHSJ-UHFFFAOYSA-N
XLogP2.66
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.66
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

(4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 43018369
(3,5-dimethylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31741749
(6-methyl-3-pyridinyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35899826
pyridin-3-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 43018368
(2-chloro-4-pyridinyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 46576736
(3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42570360
[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 30758817
(4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35898713
(3-ethoxy-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31742735
(6-imidazol-1-yl-3-pyridinyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 33018433
3,4-dihydro-2H-chromen-6-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 119073914
pyrazin-2-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35897297

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (CID 35897188) is (4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nnc3ccccn23)CC1.
What is the InChIKey of (4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is CNEYDOYRMYPHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c24-18(14-4-6-15(7-5-14)23(25)26)21-11-8-13(9-12-21)17-20-19-16-3-1-2-10-22(16)17/h1-7,10,13H,8-9,11-12H2.
What are the key properties of (4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
(4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 351.37 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 35897188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).