N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C19H18N6O4 — CID 24979122

IUPACN-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCc1ccccc1NC(=O)CNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N6O4/c1-2-13-5-3-4-6-15(13)23-18(26)10-21-19(27)14-7-8-16(17(9-14)25(28)29)24-12-20-11-22-24/h3-9,11-12H,2,10H2,1H3,(H,21,27)(H,23,26)
InChIKeyWPXLRUNNOUVBEH-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.11
Rot. Bonds7

About N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24979122) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24979122
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC NameN-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCc1ccccc1NC(=O)CNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N6O4/c1-2-13-5-3-4-6-15(13)23-18(26)10-21-19(27)14-7-8-16(17(9-14)25(28)29)24-12-20-11-22-24/h3-9,11-12H,2,10H2,1H3,(H,21,27)(H,23,26)
InChIKeyWPXLRUNNOUVBEH-UHFFFAOYSA-N
XLogP2.11
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24979122) is N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CCc1ccccc1NC(=O)CNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is WPXLRUNNOUVBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c1-2-13-5-3-4-6-15(13)23-18(26)10-21-19(27)14-7-8-16(17(9-14)25(28)29)24-12-20-11-22-24/h3-9,11-12H,2,10H2,1H3,(H,21,27)(H,23,26).
What are the key properties of N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 394.39 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24979122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).