2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C11H11N5O3 — CID 54883775

IUPAC2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCc1cccc([N+](=O)[O-])c1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C11H11N5O3/c1-7-3-2-4-8(16(18)19)10(7)11(17)12-5-9-13-6-14-15-9/h2-4,6H,5H2,1H3,(H,12,17)(H,13,14,15)
InChIKeyCGXRJSQKLYCHIQ-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.95
Rot. Bonds4

About 2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 54883775) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID54883775
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCc1cccc([N+](=O)[O-])c1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C11H11N5O3/c1-7-3-2-4-8(16(18)19)10(7)11(17)12-5-9-13-6-14-15-9/h2-4,6H,5H2,1H3,(H,12,17)(H,13,14,15)
InChIKeyCGXRJSQKLYCHIQ-UHFFFAOYSA-N
XLogP0.95
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 81414361
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-6-nitrobenzamide
CID 79530886
2,6-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103769288
2,4,6-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883827
2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103854320
3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 115549169
5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
CID 54883391
2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523340
2-fluoro-3-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103297192
5-hydrazinyl-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64525183
2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
CID 119049900
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 54883775) is 2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is Cc1cccc([N+](=O)[O-])c1C(=O)NCc1ncn[nH]1.
What is the InChIKey of 2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is CGXRJSQKLYCHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-7-3-2-4-8(16(18)19)10(7)11(17)12-5-9-13-6-14-15-9/h2-4,6H,5H2,1H3,(H,12,17)(H,13,14,15).
What are the key properties of 2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 261.24 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 54883775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).