2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

C11H12N6O3 — CID 115694355

IUPAC2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESNc1c(C(=O)NCCc2ncn[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N6O3/c12-10-7(2-1-3-8(10)17(19)20)11(18)13-5-4-9-14-6-15-16-9/h1-3,6H,4-5,12H2,(H,13,18)(H,14,15,16)
InChIKeyKPKKNGIBLLTXHW-UHFFFAOYSA-N
MW276.26 g/mol
LogP0.27
Rot. Bonds5

About 2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 115694355) has the molecular formula C11H12N6O3 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID115694355
Molecular FormulaC11H12N6O3
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Name2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESNc1c(C(=O)NCCc2ncn[nH]2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N6O3/c12-10-7(2-1-3-8(10)17(19)20)11(18)13-5-4-9-14-6-15-16-9/h1-3,6H,4-5,12H2,(H,13,18)(H,14,15,16)
InChIKeyKPKKNGIBLLTXHW-UHFFFAOYSA-N
XLogP0.27
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 115931273
2-amino-3-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115677648
2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 107200611
2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518360
3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103725336
3-amino-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64518359
3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 115549169
2-amino-3-nitro-N-(2-sulfamoylethyl)benzamide
CID 112699109
2-amino-3-nitro-N-octylbenzamide
CID 115936915
5-nitro-2-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyridine-3-carboxamide
CID 64547433
2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103732898
5-amino-2-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64517582

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 115694355) is 2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is Nc1c(C(=O)NCCc2ncn[nH]2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is KPKKNGIBLLTXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3/c12-10-7(2-1-3-8(10)17(19)20)11(18)13-5-4-9-14-6-15-16-9/h1-3,6H,4-5,12H2,(H,13,18)(H,14,15,16).
What are the key properties of 2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 276.26 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 115694355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).