6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid

C17H19N5O5 — CID 122114139

IUPAC6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CC(C(=O)O)CCC2C)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O5/c1-10-6-7-12(17(24)25)9-20(10)16(23)15-11(2)21(19-18-15)13-4-3-5-14(8-13)22(26)27/h3-5,8,10,12H,6-7,9H2,1-2H3,(H,24,25)
InChIKeyXTDYMYKIOBEVMQ-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.81
Rot. Bonds4

About 6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid

6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122114139) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is 6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID122114139
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CC(C(=O)O)CCC2C)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O5/c1-10-6-7-12(17(24)25)9-20(10)16(23)15-11(2)21(19-18-15)13-4-3-5-14(8-13)22(26)27/h3-5,8,10,12H,6-7,9H2,1-2H3,(H,24,25)
InChIKeyXTDYMYKIOBEVMQ-UHFFFAOYSA-N
XLogP1.81
TPSA131.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.81
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

(3R,6S)-6-methyl-1-(5-methyl-1-phenyltriazole-4-carbonyl)piperidine-3-carboxamide
CID 95584926
4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216974
[2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
CID 119436670
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 55890576
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119637985
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 112809128
[3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119397603
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 134038688
methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55513691
N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 78842312
N,5-dimethyl-1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119553182

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid (CID 122114139) is 6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid is Cc1c(C(=O)N2CC(C(=O)O)CCC2C)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is XTDYMYKIOBEVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-10-6-7-12(17(24)25)9-20(10)16(23)15-11(2)21(19-18-15)13-4-3-5-14(8-13)22(26)27/h3-5,8,10,12H,6-7,9H2,1-2H3,(H,24,25).
What are the key properties of 6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid?
6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 373.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122114139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).