N-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C12H13N5O3 — CID 749648

IUPACN-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCc1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H13N5O3/c1-2-9-5-3-4-6-10(9)14-11(18)7-16-8-13-12(15-16)17(19)20/h3-6,8H,2,7H2,1H3,(H,14,18)
InChIKeyRMUFPGFVQHKGEG-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.39
Rot. Bonds5

About N-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 749648) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID749648
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC NameN-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCCc1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C12H13N5O3/c1-2-9-5-3-4-6-10(9)14-11(18)7-16-8-13-12(15-16)17(19)20/h3-6,8H,2,7H2,1H3,(H,14,18)
InChIKeyRMUFPGFVQHKGEG-UHFFFAOYSA-N
XLogP1.39
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 749648) is N-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CCc1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of N-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is RMUFPGFVQHKGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-2-9-5-3-4-6-10(9)14-11(18)7-16-8-13-12(15-16)17(19)20/h3-6,8H,2,7H2,1H3,(H,14,18).
What are the key properties of N-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 275.27 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 749648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).