[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

C15H18N6O3 — CID 119487633

IUPAC[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCNC1CCCN(C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H18N6O3/c1-16-12-3-2-6-19(8-12)15(22)11-4-5-13(14(7-11)21(23)24)20-10-17-9-18-20/h4-5,7,9-10,12,16H,2-3,6,8H2,1H3
InChIKeyBLISIMHEAAFYTB-UHFFFAOYSA-N
MW330.35 g/mol
LogP1.00
Rot. Bonds4

About [3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 119487633) has the molecular formula C15H18N6O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is [3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID119487633
Molecular FormulaC15H18N6O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESCNC1CCCN(C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H18N6O3/c1-16-12-3-2-6-19(8-12)15(22)11-4-5-13(14(7-11)21(23)24)20-10-17-9-18-20/h4-5,7,9-10,12,16H,2-3,6,8H2,1H3
InChIKeyBLISIMHEAAFYTB-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-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119487632
(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119377221
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971195
[(3R)-3-(methylamino)piperidin-1-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124587828
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
CID 119400154
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46635205
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124594340
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 119455217
(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 56826326
[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9488429
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 119487633) is [3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone is CNC1CCCN(C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of [3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is BLISIMHEAAFYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O3/c1-16-12-3-2-6-19(8-12)15(22)11-4-5-13(14(7-11)21(23)24)20-10-17-9-18-20/h4-5,7,9-10,12,16H,2-3,6,8H2,1H3.
What are the key properties of [3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]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]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 119487633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).