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

C11H10ClN5O3 — CID 103741542

IUPAC5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ncn[nH]1
InChIInChI=1S/C11H10ClN5O3/c1-6(10-13-5-14-16-10)15-11(18)8-4-7(12)2-3-9(8)17(19)20/h2-6H,1H3,(H,15,18)(H,13,14,16)
InChIKeyNIRGEHHHYKYKOX-UHFFFAOYSA-N
MW295.69 g/mol
LogP1.86
Rot. Bonds4

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

5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 103741542) has the molecular formula C11H10ClN5O3 and a molecular weight of 295.69 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID103741542
Molecular FormulaC11H10ClN5O3
Molecular Weight295.69 g/mol
Exact Mass295.05
IUPAC Name5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ncn[nH]1
InChIInChI=1S/C11H10ClN5O3/c1-6(10-13-5-14-16-10)15-11(18)8-4-7(12)2-3-9(8)17(19)20/h2-6H,1H3,(H,15,18)(H,13,14,16)
InChIKeyNIRGEHHHYKYKOX-UHFFFAOYSA-N
XLogP1.86
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 51.86
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

5-chloro-2-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716401
2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716396
2-methyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716363
2-methyl-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 75376448
N-but-3-en-2-yl-5-chloro-2-nitrobenzamide
CID 115692165
2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716205
5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636168
2-fluoro-5-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 113246898
N-acetyl-5-chloro-2-nitrobenzamide
CID 61216177
5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide
CID 102610522
2-chloro-5-methylsulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716393
5-chloro-2-nitro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 844836

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 103741542) is 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is CC(NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ncn[nH]1.
What is the InChIKey of 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is NIRGEHHHYKYKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O3/c1-6(10-13-5-14-16-10)15-11(18)8-4-7(12)2-3-9(8)17(19)20/h2-6H,1H3,(H,15,18)(H,13,14,16).
What are the key properties of 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 295.69 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 103741542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).