2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

C12H13N5O4 — CID 103716205

IUPAC2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C12H13N5O4/c1-7(11-13-6-14-16-11)15-12(18)9-5-8(17(19)20)3-4-10(9)21-2/h3-7H,1-2H3,(H,15,18)(H,13,14,16)
InChIKeyDPLFQJROCAIKET-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.21
Rot. Bonds5

About 2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 103716205) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID103716205
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C12H13N5O4/c1-7(11-13-6-14-16-11)15-12(18)9-5-8(17(19)20)3-4-10(9)21-2/h3-7H,1-2H3,(H,15,18)(H,13,14,16)
InChIKeyDPLFQJROCAIKET-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
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-methyl-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716363
5-chloro-2-methoxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716401
2-methyl-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 75376448
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-5-nitrobenzamide
CID 30481637
2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 63818883
2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716396
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 80751071
5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103741542
5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 2477780
4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid
CID 61242378
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide
CID 55862096
2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 87021268

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 103716205) is 2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is COc1ccc([N+](=O)[O-])cc1C(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is DPLFQJROCAIKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-7(11-13-6-14-16-11)15-12(18)9-5-8(17(19)20)3-4-10(9)21-2/h3-7H,1-2H3,(H,15,18)(H,13,14,16).
What are the key properties of 2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 291.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 103716205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).