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

C12H11Cl2N3O3 — CID 14910601

IUPACethyl 1-[(3,5-dichlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(Cc2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C12H11Cl2N3O3/c1-2-20-12(19)10-11(18)17(16-15-10)6-7-3-8(13)5-9(14)4-7/h3-5,16H,2,6H2,1H3
InChIKeyBOLJUJVHRLRSLF-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.10
Rot. Bonds4

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

ethyl 1-[(3,5-dichlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate (PubChem CID 14910601) has the molecular formula C12H11Cl2N3O3 and a molecular weight of 316.14 g/mol. Its IUPAC name is ethyl 1-[(3,5-dichlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,5-dichlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
PubChem CID14910601
Molecular FormulaC12H11Cl2N3O3
Molecular Weight316.14 g/mol
Exact Mass315.02
IUPAC Nameethyl 1-[(3,5-dichlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(Cc2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C12H11Cl2N3O3/c1-2-20-12(19)10-11(18)17(16-15-10)6-7-3-8(13)5-9(14)4-7/h3-5,16H,2,6H2,1H3
InChIKeyBOLJUJVHRLRSLF-UHFFFAOYSA-N
XLogP2.10
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.10
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)methyl]-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3,5-dichlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate (CID 14910601) is ethyl 1-[(3,5-dichlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3,5-dichlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3,5-dichlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]n(Cc2cc(Cl)cc(Cl)c2)c1=O.
What is the InChIKey of ethyl 1-[(3,5-dichlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is BOLJUJVHRLRSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O3/c1-2-20-12(19)10-11(18)17(16-15-10)6-7-3-8(13)5-9(14)4-7/h3-5,16H,2,6H2,1H3.
What are the key properties of ethyl 1-[(3,5-dichlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
ethyl 1-[(3,5-dichlorophenyl)methyl]-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 316.14 g/mol, XLogP of 2.10, 4 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)methyl]-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 14910601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).