1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid

C15H15N5O5 — CID 119167190

IUPAC1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1
InChIInChI=1S/C15H15N5O5/c21-14(18-6-2-3-10(8-18)15(22)23)13-9-19(17-16-13)11-4-1-5-12(7-11)20(24)25/h1,4-5,7,9-10H,2-3,6,8H2,(H,22,23)
InChIKeyQOALCPDKETVGRB-UHFFFAOYSA-N
MW345.32 g/mol
LogP1.11
Rot. Bonds4

About 1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid

1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119167190) has the molecular formula C15H15N5O5 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID119167190
Molecular FormulaC15H15N5O5
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1
InChIInChI=1S/C15H15N5O5/c21-14(18-6-2-3-10(8-18)15(22)23)13-9-19(17-16-13)11-4-1-5-12(7-11)20(24)25/h1,4-5,7,9-10H,2-3,6,8H2,(H,22,23)
InChIKeyQOALCPDKETVGRB-UHFFFAOYSA-N
XLogP1.11
TPSA131.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 51.11
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

(3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
CID 119380584
[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119492160
(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 119113549
3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256204
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119651220
(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 120514208
2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120545921
azepan-1-yl-[1-(3-chlorophenyl)triazol-4-yl]methanone
CID 20973782
N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119481071
(3S)-1-[3-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 119113704
[3-(methylamino)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119490474
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid (CID 119167190) is 1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1.
What is the InChIKey of 1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is QOALCPDKETVGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O5/c21-14(18-6-2-3-10(8-18)15(22)23)13-9-19(17-16-13)11-4-1-5-12(7-11)20(24)25/h1,4-5,7,9-10H,2-3,6,8H2,(H,22,23).
What are the key properties of 1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119167190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).