N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide

C11H11N5O4 — CID 83092359

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide
SMILESCOc1n[nH]c(NC(=O)c2cccc(C)c2[N+](=O)[O-])n1
InChIInChI=1S/C11H11N5O4/c1-6-4-3-5-7(8(6)16(18)19)9(17)12-10-13-11(20-2)15-14-10/h3-5H,1-2H3,(H2,12,13,14,15,17)
InChIKeyODFRCHTYUYVFPK-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.28
Rot. Bonds4

About N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide

N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide (PubChem CID 83092359) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide
PubChem CID83092359
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide
SMILESCOc1n[nH]c(NC(=O)c2cccc(C)c2[N+](=O)[O-])n1
InChIInChI=1S/C11H11N5O4/c1-6-4-3-5-7(8(6)16(18)19)9(17)12-10-13-11(20-2)15-14-10/h3-5H,1-2H3,(H2,12,13,14,15,17)
InChIKeyODFRCHTYUYVFPK-UHFFFAOYSA-N
XLogP1.28
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.28
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

3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
CID 83093710
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,4-dimethylbenzamide
CID 83092656
2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
CID 83086436
3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide
CID 13267889
2-(methoxymethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83092939
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
CID 104818159
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide
CID 86972613
3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide
CID 103947347
2-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-methylbenzamide
CID 104818354
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide
CID 7916016
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide (CID 83092359) is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide is COc1n[nH]c(NC(=O)c2cccc(C)c2[N+](=O)[O-])n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide?
The InChIKey is ODFRCHTYUYVFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c1-6-4-3-5-7(8(6)16(18)19)9(17)12-10-13-11(20-2)15-14-10/h3-5H,1-2H3,(H2,12,13,14,15,17).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide has a molecular weight of 277.24 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 83092359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).