(3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride

C14H17ClN6O3 — CID 119380584

IUPAC(3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1
InChIInChI=1S/C14H16N6O3.ClH/c15-10-3-2-6-18(8-10)14(21)13-9-19(17-16-13)11-4-1-5-12(7-11)20(22)23;/h1,4-5,7,9-10H,2-3,6,8,15H2;1H
InChIKeyVLDWDTOTFDIRFE-UHFFFAOYSA-N
MW352.78 g/mol
LogP1.16
Rot. Bonds3

About (3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride

(3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride (PubChem CID 119380584) has the molecular formula C14H17ClN6O3 and a molecular weight of 352.78 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
PubChem CID119380584
Molecular FormulaC14H17ClN6O3
Molecular Weight352.78 g/mol
Exact Mass352.11
IUPAC Name(3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1
InChIInChI=1S/C14H16N6O3.ClH/c15-10-3-2-6-18(8-10)14(21)13-9-19(17-16-13)11-4-1-5-12(7-11)20(22)23;/h1,4-5,7,9-10H,2-3,6,8,15H2;1H
InChIKeyVLDWDTOTFDIRFE-UHFFFAOYSA-N
XLogP1.16
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167190
[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119492160
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119411732
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119651220
3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256204
(3-aminopiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 121200479
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119591325
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119594665
[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 110911462
[3-(methylamino)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119490474
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119485152

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride?
The IUPAC name of (3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride (CID 119380584) is (3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride is Cl.NC1CCCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1.
What is the InChIKey of (3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride?
The InChIKey is VLDWDTOTFDIRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3.ClH/c15-10-3-2-6-18(8-10)14(21)13-9-19(17-16-13)11-4-1-5-12(7-11)20(22)23;/h1,4-5,7,9-10H,2-3,6,8,15H2;1H.
What are the key properties of (3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride?
(3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride has a molecular weight of 352.78 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119380584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).