3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide

C11H10ClN5O4 — CID 104817535

IUPAC3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
SMILESCCOc1n[nH]c(NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H10ClN5O4/c1-2-21-11-14-10(15-16-11)13-9(18)6-3-7(12)5-8(4-6)17(19)20/h3-5H,2H2,1H3,(H2,13,14,15,16,18)
InChIKeyRNAVVFUKHHDZJO-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.02
Rot. Bonds5

About 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide

3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide (PubChem CID 104817535) has the molecular formula C11H10ClN5O4 and a molecular weight of 311.69 g/mol. Its IUPAC name is 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
PubChem CID104817535
Molecular FormulaC11H10ClN5O4
Molecular Weight311.69 g/mol
Exact Mass311.04
IUPAC Name3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
SMILESCCOc1n[nH]c(NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H10ClN5O4/c1-2-21-11-14-10(15-16-11)13-9(18)6-3-7(12)5-8(4-6)17(19)20/h3-5H,2H2,1H3,(H2,13,14,15,16,18)
InChIKeyRNAVVFUKHHDZJO-UHFFFAOYSA-N
XLogP2.02
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.02
H-Bond Donors ≤ 52
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-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817083
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide
CID 104818168
3,5-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-methoxybenzamide
CID 104817447
3-chloro-N-(5-ethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 115640654
4,5-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1-methylpyrrole-2-carboxamide
CID 104817061
N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide
CID 122356187
3-chloro-N-(4-ethyl-1H-pyrazol-5-yl)-5-nitrobenzamide
CID 115692475
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide
CID 104818136
3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide
CID 78995321
3-(difluoromethyl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzamide
CID 138024221
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-methylpyrazine-2-carboxamide
CID 113456534

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide (CID 104817535) is 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide is CCOc1n[nH]c(NC(=O)c2cc(Cl)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide?
The InChIKey is RNAVVFUKHHDZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O4/c1-2-21-11-14-10(15-16-11)13-9(18)6-3-7(12)5-8(4-6)17(19)20/h3-5H,2H2,1H3,(H2,13,14,15,16,18).
What are the key properties of 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide?
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide has a molecular weight of 311.69 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide is sourced from PubChem (CID 104817535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).