[3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone

C17H22N6O3 — CID 119397603

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
SMILESCNCC1CCCN(C(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)C1
InChIInChI=1S/C17H22N6O3/c1-12-16(17(24)21-8-4-5-13(11-21)10-18-2)19-20-22(12)14-6-3-7-15(9-14)23(25)26/h3,6-7,9,13,18H,4-5,8,10-11H2,1-2H3
InChIKeyNRSOYNFMSVVEIF-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.56
Rot. Bonds5

About [3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone

[3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone (PubChem CID 119397603) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
PubChem CID119397603
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
SMILESCNCC1CCCN(C(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)C1
InChIInChI=1S/C17H22N6O3/c1-12-16(17(24)21-8-4-5-13(11-21)10-18-2)19-20-22(12)14-6-3-7-15(9-14)23(25)26/h3,6-7,9,13,18H,4-5,8,10-11H2,1-2H3
InChIKeyNRSOYNFMSVVEIF-UHFFFAOYSA-N
XLogP1.56
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.56
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

3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119637985
[1-(3-chlorophenyl)-5-ethyltriazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395236
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 112809128
2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55607637
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 55890576
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119490412
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539873
[2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
CID 119436670
5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide
CID 55803031
6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122114139

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone (CID 119397603) is [3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone is CNCC1CCCN(C(=O)c2nnn(-c3cccc([N+](=O)[O-])c3)c2C)C1.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
The InChIKey is NRSOYNFMSVVEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-12-16(17(24)21-8-4-5-13(11-21)10-18-2)19-20-22(12)14-6-3-7-15(9-14)23(25)26/h3,6-7,9,13,18H,4-5,8,10-11H2,1-2H3.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone?
[3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone has a molecular weight of 358.40 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone is sourced from PubChem (CID 119397603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).