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

C18H18N6O3 — CID 43018369

IUPAC(4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(c3nnc4ccccn34)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O3/c19-14-5-4-13(11-15(14)24(26)27)18(25)22-9-6-12(7-10-22)17-21-20-16-3-1-2-8-23(16)17/h1-5,8,11-12H,6-7,9-10,19H2
InChIKeyCSADCJXKRHFGLY-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.24
Rot. Bonds3

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

(4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 43018369) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID43018369
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name(4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(c3nnc4ccccn34)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O3/c19-14-5-4-13(11-15(14)24(26)27)18(25)22-9-6-12(7-10-22)17-21-20-16-3-1-2-8-23(16)17/h1-5,8,11-12H,6-7,9-10,19H2
InChIKeyCSADCJXKRHFGLY-UHFFFAOYSA-N
XLogP2.24
TPSA119.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35897188
(3,5-dimethylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31741749
(2-chloro-4-pyridinyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 46576736
3,4-dihydro-2H-chromen-6-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 119073914
(3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42570360
(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
(3-ethoxy-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31742735
(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 43018822
(4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35898713
[3-methyl-4-(tetrazol-1-yl)phenyl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 55629140
1-benzofuran-2-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42569763

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (CID 43018369) is (4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is Nc1ccc(C(=O)N2CCC(c3nnc4ccccn34)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is CSADCJXKRHFGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c19-14-5-4-13(11-15(14)24(26)27)18(25)22-9-6-12(7-10-22)17-21-20-16-3-1-2-8-23(16)17/h1-5,8,11-12H,6-7,9-10,19H2.
What are the key properties of (4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
(4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 366.38 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 43018369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).