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

C13H15N5O3 — CID 86992604

IUPAC3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
SMILESCc1cccc(C(=O)NC(C)Cn2cncn2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-9-4-3-5-11(12(9)18(20)21)13(19)16-10(2)6-17-8-14-7-15-17/h3-5,7-8,10H,6H2,1-2H3,(H,16,19)
InChIKeyZBOBKHADDKROOC-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.31
Rot. Bonds5

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

3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide (PubChem CID 86992604) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
PubChem CID86992604
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
SMILESCc1cccc(C(=O)NC(C)Cn2cncn2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-9-4-3-5-11(12(9)18(20)21)13(19)16-10(2)6-17-8-14-7-15-17/h3-5,7-8,10H,6H2,1-2H3,(H,16,19)
InChIKeyZBOBKHADDKROOC-UHFFFAOYSA-N
XLogP1.31
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
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

N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
2-(3-methylphenyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 91795549
3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 113245297
2-methyl-N-[3-oxo-3-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]propyl]benzamide
CID 60518268
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
2-(benzylamino)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 75394822
2-phenylmethoxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 135104972
2-(2-cyanophenoxy)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 75517595
4-[(2,3-dimethylphenyl)sulfamoyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 60518186
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
The IUPAC name of 3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide (CID 86992604) is 3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide is Cc1cccc(C(=O)NC(C)Cn2cncn2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
The InChIKey is ZBOBKHADDKROOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-9-4-3-5-11(12(9)18(20)21)13(19)16-10(2)6-17-8-14-7-15-17/h3-5,7-8,10H,6H2,1-2H3,(H,16,19).
What are the key properties of 3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide?
3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide has a molecular weight of 289.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 86992604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).