methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate

C12H11N3O3 — CID 82199813

IUPACmethyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2nnc(C=O)c2C)cc1
InChIInChI=1S/C12H11N3O3/c1-8-11(7-16)13-14-15(8)10-5-3-9(4-6-10)12(17)18-2/h3-7H,1-2H3
InChIKeyNPDXJVHFNQQEOQ-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.17
Rot. Bonds3

About methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate

methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate (PubChem CID 82199813) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate
PubChem CID82199813
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Namemethyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(-n2nnc(C=O)c2C)cc1
InChIInChI=1S/C12H11N3O3/c1-8-11(7-16)13-14-15(8)10-5-3-9(4-6-10)12(17)18-2/h3-7H,1-2H3
InChIKeyNPDXJVHFNQQEOQ-UHFFFAOYSA-N
XLogP1.17
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde
CID 94937669
1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde
CID 82199624
methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
CID 82200544
1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
methyl 4-(5-cyanotetrazol-1-yl)benzoate
CID 150660802
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 84760452
dimethyl 5-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzene-1,3-dicarboxylate
CID 82195000
1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82361682
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-[4-(aminomethyl)-5-phenyltriazol-1-yl]benzoate
CID 94939721

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate?
The IUPAC name of methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate (CID 82199813) is methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate?
The canonical SMILES for methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate is COC(=O)c1ccc(-n2nnc(C=O)c2C)cc1.
What is the InChIKey of methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate?
The InChIKey is NPDXJVHFNQQEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8-11(7-16)13-14-15(8)10-5-3-9(4-6-10)12(17)18-2/h3-7H,1-2H3.
What are the key properties of methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate?
methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate has a molecular weight of 245.24 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate is sourced from PubChem (CID 82199813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).