3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide

C17H22N6O3 — CID 133306141

IUPAC3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide
SMILESCC(C)NC(=O)c1ccc(N2CCC(n3cncn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N6O3/c1-12(2)20-17(24)13-3-4-15(16(9-13)23(25)26)21-7-5-14(6-8-21)22-11-18-10-19-22/h3-4,9-12,14H,5-8H2,1-2H3,(H,20,24)
InChIKeyGOCLMMXQDXITRI-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.17
Rot. Bonds5

About 3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide

3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide (PubChem CID 133306141) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide
PubChem CID133306141
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide
SMILESCC(C)NC(=O)c1ccc(N2CCC(n3cncn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N6O3/c1-12(2)20-17(24)13-3-4-15(16(9-13)23(25)26)21-7-5-14(6-8-21)22-11-18-10-19-22/h3-4,9-12,14H,5-8H2,1-2H3,(H,20,24)
InChIKeyGOCLMMXQDXITRI-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273082
methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate
CID 56788013
4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133359607
4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133354982
1-[3-nitro-4-[4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]phenyl]ethanone
CID 122139062
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133272250
methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate
CID 112791625

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide?
The IUPAC name of 3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide (CID 133306141) is 3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide.
What is the SMILES notation for 3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide?
The canonical SMILES for 3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide is CC(C)NC(=O)c1ccc(N2CCC(n3cncn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide?
The InChIKey is GOCLMMXQDXITRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-12(2)20-17(24)13-3-4-15(16(9-13)23(25)26)21-7-5-14(6-8-21)22-11-18-10-19-22/h3-4,9-12,14H,5-8H2,1-2H3,(H,20,24).
What are the key properties of 3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide?
3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide has a molecular weight of 358.40 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide is sourced from PubChem (CID 133306141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).