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

C11H10ClN5O3 — CID 115931273

IUPAC2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESO=C(NCCc1ncn[nH]1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H10ClN5O3/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,4-5H2,(H,13,18)(H,14,15,16)
InChIKeyMBVKCMWQOANLIK-UHFFFAOYSA-N
MW295.69 g/mol
LogP1.34
Rot. Bonds5

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

2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 115931273) has the molecular formula C11H10ClN5O3 and a molecular weight of 295.69 g/mol. Its IUPAC name is 2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID115931273
Molecular FormulaC11H10ClN5O3
Molecular Weight295.69 g/mol
Exact Mass295.05
IUPAC Name2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESO=C(NCCc1ncn[nH]1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H10ClN5O3/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,4-5H2,(H,13,18)(H,14,15,16)
InChIKeyMBVKCMWQOANLIK-UHFFFAOYSA-N
XLogP1.34
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 115694355
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103725336
2-amino-3-chloro-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 107200611
1-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-4-carboxamide
CID 106766221
2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 115931065
5-nitro-2-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyridine-3-carboxamide
CID 64547433
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
5-amino-2-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64517582
2-fluoro-6-hydroxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 104919903
N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide
CID 115620304
2,6-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103769288

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 115931273) is 2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is O=C(NCCc1ncn[nH]1)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is MBVKCMWQOANLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O3/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,4-5H2,(H,13,18)(H,14,15,16).
What are the key properties of 2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 295.69 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 115931273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).