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

C18H21Cl2N5O — CID 119837128

IUPAC(3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1cccc(C(=O)N2CCCC(c3nnc4ccccn34)C2)c1
InChIInChI=1S/C18H19N5O.2ClH/c19-15-7-3-5-13(11-15)18(24)22-9-4-6-14(12-22)17-21-20-16-8-1-2-10-23(16)17;;/h1-3,5,7-8,10-11,14H,4,6,9,12,19H2;2*1H
InChIKeyRPPZMOXYTQTOPB-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.17
Rot. Bonds2

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

(3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119837128) has the molecular formula C18H21Cl2N5O and a molecular weight of 394.31 g/mol. Its IUPAC name is (3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119837128
Molecular FormulaC18H21Cl2N5O
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name(3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.Nc1cccc(C(=O)N2CCCC(c3nnc4ccccn34)C2)c1
InChIInChI=1S/C18H19N5O.2ClH/c19-15-7-3-5-13(11-15)18(24)22-9-4-6-14(12-22)17-21-20-16-8-1-2-10-23(16)17;;/h1-3,5,7-8,10-11,14H,4,6,9,12,19H2;2*1H
InChIKeyRPPZMOXYTQTOPB-UHFFFAOYSA-N
XLogP3.17
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1-benzofuran-5-yl-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 47024138
1-ethyl-4-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyridin-2-one
CID 125171730
N-[2-methyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 87034364
[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 51931513
(2-iodophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42896883
(3-aminophenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 155682211
[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 94111010
2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-5-one
CID 155957334
1,3-dimethyl-6-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 125175514
(3-fluoro-5-pyrazin-2-ylphenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 169415803
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 25490105
propyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
CID 126823598

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride (CID 119837128) is (3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride is Cl.Cl.Nc1cccc(C(=O)N2CCCC(c3nnc4ccccn34)C2)c1.
What is the InChIKey of (3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is RPPZMOXYTQTOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O.2ClH/c19-15-7-3-5-13(11-15)18(24)22-9-4-6-14(12-22)17-21-20-16-8-1-2-10-23(16)17;;/h1-3,5,7-8,10-11,14H,4,6,9,12,19H2;2*1H.
What are the key properties of (3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride?
(3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 394.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119837128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).