1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone

C16H19N5O3 — CID 122139062

IUPAC1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(Cn3cncn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O3/c1-12(22)14-2-3-15(16(8-14)21(23)24)19-6-4-13(5-7-19)9-20-11-17-10-18-20/h2-3,8,10-11,13H,4-7,9H2,1H3
InChIKeyQPFLDPNRNNURQH-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.31
Rot. Bonds5

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

1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone (PubChem CID 122139062) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone
PubChem CID122139062
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(Cn3cncn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O3/c1-12(22)14-2-3-15(16(8-14)21(23)24)19-6-4-13(5-7-19)9-20-11-17-10-18-20/h2-3,8,10-11,13H,4-7,9H2,1H3
InChIKeyQPFLDPNRNNURQH-UHFFFAOYSA-N
XLogP2.31
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
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

1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 97186322
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
1-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 26437045
4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one
CID 133390737
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide
CID 133306141
1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone
CID 133453177
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55867330
[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 95622998
2-[4-(4-acetyl-2-nitrophenyl)piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9339893

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone (CID 122139062) is 1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCC(Cn3cncn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone?
The InChIKey is QPFLDPNRNNURQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-12(22)14-2-3-15(16(8-14)21(23)24)19-6-4-13(5-7-19)9-20-11-17-10-18-20/h2-3,8,10-11,13H,4-7,9H2,1H3.
What are the key properties of 1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone?
1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone has a molecular weight of 329.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 122139062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).