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

C12H13N5O4 — CID 104818168

IUPACN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide
SMILESCCOc1n[nH]c(NC(=O)c2cc([N+](=O)[O-])ccc2C)n1
InChIInChI=1S/C12H13N5O4/c1-3-21-12-14-11(15-16-12)13-10(18)9-6-8(17(19)20)5-4-7(9)2/h4-6H,3H2,1-2H3,(H2,13,14,15,16,18)
InChIKeyFSXFBKBLQVPZKB-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.67
Rot. Bonds5

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

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide (PubChem CID 104818168) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide
PubChem CID104818168
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide
SMILESCCOc1n[nH]c(NC(=O)c2cc([N+](=O)[O-])ccc2C)n1
InChIInChI=1S/C12H13N5O4/c1-3-21-12-14-11(15-16-12)13-10(18)9-6-8(17(19)20)5-4-7(9)2/h4-6H,3H2,1-2H3,(H2,13,14,15,16,18)
InChIKeyFSXFBKBLQVPZKB-UHFFFAOYSA-N
XLogP1.67
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.67
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

2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
CID 83086436
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
CID 104817535
2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide
CID 104818354
4-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methoxybenzamide
CID 104818012
2,3-dichloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817090
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-methylpyrazine-2-carboxamide
CID 113456534
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide
CID 104817564
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide
CID 83092359
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methoxypyridine-4-carboxamide
CID 105064012
N-(4-chloro-2-pyridinyl)-2-methyl-5-nitrobenzamide
CID 115627296
6-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)pyridazine-3-carboxamide
CID 114037244
N-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-methyl-5-nitrobenzamide;ethane
CID 144657224

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide?
The IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide (CID 104818168) is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide is CCOc1n[nH]c(NC(=O)c2cc([N+](=O)[O-])ccc2C)n1.
What is the InChIKey of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide?
The InChIKey is FSXFBKBLQVPZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-3-21-12-14-11(15-16-12)13-10(18)9-6-8(17(19)20)5-4-7(9)2/h4-6H,3H2,1-2H3,(H2,13,14,15,16,18).
What are the key properties of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide?
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide has a molecular weight of 291.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 104818168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).