[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone

C15H18N6O3 — CID 119492160

IUPAC[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
SMILESCNC1CCCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1
InChIInChI=1S/C15H18N6O3/c1-16-11-4-3-7-19(9-11)15(22)14-10-20(18-17-14)12-5-2-6-13(8-12)21(23)24/h2,5-6,8,10-11,16H,3-4,7,9H2,1H3
InChIKeyKRYIWGGYXUMARP-UHFFFAOYSA-N
MW330.35 g/mol
LogP1.00
Rot. Bonds4

About [3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone

[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone (PubChem CID 119492160) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is [3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
PubChem CID119492160
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
SMILESCNC1CCCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1
InChIInChI=1S/C15H18N6O3/c1-16-11-4-3-7-19(9-11)15(22)14-10-20(18-17-14)12-5-2-6-13(8-12)21(23)24/h2,5-6,8,10-11,16H,3-4,7,9H2,1H3
InChIKeyKRYIWGGYXUMARP-UHFFFAOYSA-N
XLogP1.00
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.00
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
1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167190
[3-(methylamino)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119490474
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119651220
[(3S)-3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
CID 124574837
3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256204
1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119453027
N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120826695
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119591325
[3-(methylamino)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 119490146
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119594665

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone?
The IUPAC name of [3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone (CID 119492160) is [3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone.
What is the SMILES notation for [3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone?
The canonical SMILES for [3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone is CNC1CCCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1.
What is the InChIKey of [3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone?
The InChIKey is KRYIWGGYXUMARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3/c1-16-11-4-3-7-19(9-11)15(22)14-10-20(18-17-14)12-5-2-6-13(8-12)21(23)24/h2,5-6,8,10-11,16H,3-4,7,9H2,1H3.
What are the key properties of [3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone?
[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone has a molecular weight of 330.35 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone is sourced from PubChem (CID 119492160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).