(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

C15H17N5O3 — CID 56826326

IUPAC(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(n3cncn3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O3/c1-11-7-12(4-5-14(11)20(22)23)15(21)18-6-2-3-13(8-18)19-10-16-9-17-19/h4-5,7,9-10,13H,2-3,6,8H2,1H3
InChIKeyGJAPAIYZOZHFSE-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.97
Rot. Bonds3

About (3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (PubChem CID 56826326) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
PubChem CID56826326
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(n3cncn3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H17N5O3/c1-11-7-12(4-5-14(11)20(22)23)15(21)18-6-2-3-13(8-18)19-10-16-9-17-19/h4-5,7,9-10,13H,2-3,6,8H2,1H3
InChIKeyGJAPAIYZOZHFSE-UHFFFAOYSA-N
XLogP1.97
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95336608
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046
2,3-dihydro-1H-inden-5-yl-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736385
(2-methyl-5-methylsulfonylphenyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761382
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-methyl-4-nitrophenyl)methanone
CID 81486470
(2,5-dimethylthiophen-3-yl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 86768302
(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119377221
(Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 98479688
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119487633
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119487632

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (CID 56826326) is (3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCCC(n3cncn3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is GJAPAIYZOZHFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-11-7-12(4-5-14(11)20(22)23)15(21)18-6-2-3-13(8-18)19-10-16-9-17-19/h4-5,7,9-10,13H,2-3,6,8H2,1H3.
What are the key properties of (3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
(3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 315.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 56826326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).