N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide

C12H13N5O4 — CID 104817564

IUPACN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide
SMILESCCOc1n[nH]c(NC(=O)Cc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H13N5O4/c1-2-21-12-14-11(15-16-12)13-10(18)7-8-5-3-4-6-9(8)17(19)20/h3-6H,2,7H2,1H3,(H2,13,14,15,16,18)
InChIKeyNNAVCVHGHWAMAB-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.29
Rot. Bonds6

About N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide (PubChem CID 104817564) 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-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide
PubChem CID104817564
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide
SMILESCCOc1n[nH]c(NC(=O)Cc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H13N5O4/c1-2-21-12-14-11(15-16-12)13-10(18)7-8-5-3-4-6-9(8)17(19)20/h3-6H,2,7H2,1H3,(H2,13,14,15,16,18)
InChIKeyNNAVCVHGHWAMAB-UHFFFAOYSA-N
XLogP1.29
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.29
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

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
CID 104818159
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-pyridin-2-ylacetamide
CID 83101826
2-(3-chlorophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide
CID 104818243
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-phenylacetamide
CID 83102734
2-(3-bromophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide
CID 104817589
4-ethoxy-N'-[2-(2-nitrophenyl)acetyl]benzohydrazide
CID 7979562
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833036
N-(2,6-dimethylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384916
N-(2-tert-butylphenyl)-2-(2-nitrophenyl)acetamide
CID 35728569
N-(3,5-dibromopyrazin-2-yl)-2-(2-nitrophenyl)acetamide
CID 103756213
1-methoxy-3-(2-nitrophenyl)propan-2-one
CID 63198880
4-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzene-1,4-dicarboxamide
CID 104818136

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide (CID 104817564) is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide is CCOc1n[nH]c(NC(=O)Cc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide?
The InChIKey is NNAVCVHGHWAMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-2-21-12-14-11(15-16-12)13-10(18)7-8-5-3-4-6-9(8)17(19)20/h3-6H,2,7H2,1H3,(H2,13,14,15,16,18).
What are the key properties of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide?
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-(2-nitrophenyl)acetamide has a molecular weight of 291.27 g/mol, XLogP of 1.29, 6 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-(2-nitrophenyl)acetamide is sourced from PubChem (CID 104817564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).