methyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate

C13H15N5O4 — CID 133449304

IUPACmethyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCn2ccnn2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O4/c1-9-7-10(14-3-5-17-6-4-15-16-17)8-11(13(19)22-2)12(9)18(20)21/h4,6-8,14H,3,5H2,1-2H3
InChIKeyGBDMNKAGRDELHE-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.39
Rot. Bonds6

About methyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate

methyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate (PubChem CID 133449304) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate
PubChem CID133449304
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Namemethyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCn2ccnn2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O4/c1-9-7-10(14-3-5-17-6-4-15-16-17)8-11(13(19)22-2)12(9)18(20)21/h4,6-8,14H,3,5H2,1-2H3
InChIKeyGBDMNKAGRDELHE-UHFFFAOYSA-N
XLogP1.39
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 3-methyl-2-nitro-5-[2-(1,3-thiazol-4-yl)ethylamino]benzoate
CID 71917655
methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate
CID 113412962
6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine
CID 113413154
methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate
CID 75381288
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
methyl 6-methyl-3-nitro-2-[(1-propyltriazol-4-yl)methylamino]pyridine-4-carboxylate
CID 167847413
3-nitro-N-[2-(triazol-1-yl)ethyl]pyridin-4-amine
CID 113375064
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
(3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064036
methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate
CID 178095964

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate?
The IUPAC name of methyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate (CID 133449304) is methyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate?
The canonical SMILES for methyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate is COC(=O)c1cc(NCCn2ccnn2)cc(C)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate?
The InChIKey is GBDMNKAGRDELHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-9-7-10(14-3-5-17-6-4-15-16-17)8-11(13(19)22-2)12(9)18(20)21/h4,6-8,14H,3,5H2,1-2H3.
What are the key properties of methyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate?
methyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate has a molecular weight of 305.29 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-nitro-5-[2-(triazol-1-yl)ethylamino]benzoate is sourced from PubChem (CID 133449304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).