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

C11H9Cl2N3O3 — CID 2738966

IUPACethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C11H9Cl2N3O3/c1-2-19-11(18)9-10(17)16(15-14-9)8-4-6(12)3-7(13)5-8/h3-5,15H,2H2,1H3
InChIKeyZKRVNAPNKKCNOY-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.04
Rot. Bonds3

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

ethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate (PubChem CID 2738966) has the molecular formula C11H9Cl2N3O3 and a molecular weight of 302.12 g/mol. Its IUPAC name is ethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate
PubChem CID2738966
Molecular FormulaC11H9Cl2N3O3
Molecular Weight302.12 g/mol
Exact Mass301.00
IUPAC Nameethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C11H9Cl2N3O3/c1-2-19-11(18)9-10(17)16(15-14-9)8-4-6(12)3-7(13)5-8/h3-5,15H,2H2,1H3
InChIKeyZKRVNAPNKKCNOY-UHFFFAOYSA-N
XLogP2.04
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate (CID 2738966) is ethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O.
What is the InChIKey of ethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is ZKRVNAPNKKCNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O3/c1-2-19-11(18)9-10(17)16(15-14-9)8-4-6(12)3-7(13)5-8/h3-5,15H,2H2,1H3.
What are the key properties of ethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate?
ethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 302.12 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,5-dichlorophenyl)-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 2738966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).