methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate

C11H8ClN3O3 — CID 114844655

IUPACmethyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(-c2cc(Cl)ccc2C=O)n1
InChIInChI=1S/C11H8ClN3O3/c1-18-11(17)10-13-6-15(14-10)9-4-8(12)3-2-7(9)5-16/h2-6H,1H3
InChIKeyMUWBHQVKVCTKPC-UHFFFAOYSA-N
MW265.66 g/mol
LogP1.52
Rot. Bonds3

About methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate

methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate (PubChem CID 114844655) has the molecular formula C11H8ClN3O3 and a molecular weight of 265.66 g/mol. Its IUPAC name is methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate
PubChem CID114844655
Molecular FormulaC11H8ClN3O3
Molecular Weight265.66 g/mol
Exact Mass265.03
IUPAC Namemethyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(-c2cc(Cl)ccc2C=O)n1
InChIInChI=1S/C11H8ClN3O3/c1-18-11(17)10-13-6-15(14-10)9-4-8(12)3-2-7(9)5-16/h2-6H,1H3
InChIKeyMUWBHQVKVCTKPC-UHFFFAOYSA-N
XLogP1.52
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.66
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-6-fluoro-3-formylbenzoate
CID 46941354
4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
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methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate
CID 171863945
dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate
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CID 131622673
methyl 5-chloro-2-methylindazole-3-carboxylate
CID 154725779
methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 82990708
methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 94712373
ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate
CID 76849388
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
CID 158910064

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate (CID 114844655) is methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(-c2cc(Cl)ccc2C=O)n1.
What is the InChIKey of methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is MUWBHQVKVCTKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3/c1-18-11(17)10-13-6-15(14-10)9-4-8(12)3-2-7(9)5-16/h2-6H,1H3.
What are the key properties of methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 265.66 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 114844655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).