4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C12H13N5O4 — CID 64511043

IUPAC4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(C)Cc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-16(6-11-13-7-14-15-11)12(18)8-3-4-10(21-2)9(5-8)17(19)20/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyGCUWIHJYHOMGGT-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.99
Rot. Bonds5

About 4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 64511043) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID64511043
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(C)Cc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-16(6-11-13-7-14-15-11)12(18)8-3-4-10(21-2)9(5-8)17(19)20/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyGCUWIHJYHOMGGT-UHFFFAOYSA-N
XLogP0.99
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.99
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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Related Compounds

N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512232
N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510480
N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64516792
N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide
CID 115621030
3-amino-4-ethoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510575
2,5-dimethoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510726
N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 18117063
N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 3347194
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
4-methoxy-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 122157865
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 19453940
3-hydroxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512231

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 64511043) is 4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is COc1ccc(C(=O)N(C)Cc2ncn[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is GCUWIHJYHOMGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-16(6-11-13-7-14-15-11)12(18)8-3-4-10(21-2)9(5-8)17(19)20/h3-5,7H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 291.27 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 64511043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).