methyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate

C10H7Cl2N3O3 — CID 2738970

IUPACmethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C10H7Cl2N3O3/c1-18-10(17)8-9(16)15(14-13-8)7-3-5(11)2-6(12)4-7/h2-4,14H,1H3
InChIKeyAGCAAQUSPKNUNT-UHFFFAOYSA-N
MW288.09 g/mol
LogP1.65
Rot. Bonds2

About methyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate

methyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate (PubChem CID 2738970) has the molecular formula C10H7Cl2N3O3 and a molecular weight of 288.09 g/mol. Its IUPAC name is methyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate
PubChem CID2738970
Molecular FormulaC10H7Cl2N3O3
Molecular Weight288.09 g/mol
Exact Mass286.99
IUPAC Namemethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C10H7Cl2N3O3/c1-18-10(17)8-9(16)15(14-13-8)7-3-5(11)2-6(12)4-7/h2-4,14H,1H3
InChIKeyAGCAAQUSPKNUNT-UHFFFAOYSA-N
XLogP1.65
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of methyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate (CID 2738970) is methyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate is COC(=O)c1n[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O.
What is the InChIKey of methyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is AGCAAQUSPKNUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O3/c1-18-10(17)8-9(16)15(14-13-8)7-3-5(11)2-6(12)4-7/h2-4,14H,1H3.
What are the key properties of methyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate?
methyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 288.09 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 2738970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).