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

C11H11N5O4 — CID 103725336

IUPAC3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESO=C(NCCc1ncn[nH]1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C11H11N5O4/c17-9-5-7(1-2-8(9)16(19)20)11(18)12-4-3-10-13-6-14-15-10/h1-2,5-6,17H,3-4H2,(H,12,18)(H,13,14,15)
InChIKeyUYUXSDRKLQRXGN-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.39
Rot. Bonds5

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

3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 103725336) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID103725336
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC Name3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESO=C(NCCc1ncn[nH]1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C11H11N5O4/c17-9-5-7(1-2-8(9)16(19)20)11(18)12-4-3-10-13-6-14-15-10/h1-2,5-6,17H,3-4H2,(H,12,18)(H,13,14,15)
InChIKeyUYUXSDRKLQRXGN-UHFFFAOYSA-N
XLogP0.39
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.39
H-Bond Donors ≤ 53
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-hydroxy-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64548149
2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 115931273
2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 115694355
4-bromo-3-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64531614
6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]naphthalene-2-carboxamide
CID 115283343
4-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64523789
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
CID 27556731
5-nitro-2-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyridine-3-carboxamide
CID 64547433
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64547578
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 64547392
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 64546842

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 103725336) is 3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is O=C(NCCc1ncn[nH]1)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is UYUXSDRKLQRXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c17-9-5-7(1-2-8(9)16(19)20)11(18)12-4-3-10-13-6-14-15-10/h1-2,5-6,17H,3-4H2,(H,12,18)(H,13,14,15).
What are the key properties of 3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 277.24 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 103725336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).