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

C11H8Cl3N3O2 — CID 121346461

IUPACethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(Cl)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C11H8Cl3N3O2/c1-2-19-10(18)9-15-11(14)17(16-9)8-4-3-6(12)5-7(8)13/h3-5H,2H2,1H3
InChIKeyMWANBOJZEBTYHP-UHFFFAOYSA-N
MW320.56 g/mol
LogP3.40
Rot. Bonds3

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

ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate (PubChem CID 121346461) has the molecular formula C11H8Cl3N3O2 and a molecular weight of 320.56 g/mol. Its IUPAC name is ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate
PubChem CID121346461
Molecular FormulaC11H8Cl3N3O2
Molecular Weight320.56 g/mol
Exact Mass318.97
IUPAC Nameethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(Cl)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C11H8Cl3N3O2/c1-2-19-10(18)9-15-11(14)17(16-9)8-4-3-6(12)5-7(8)13/h3-5H,2H2,1H3
InChIKeyMWANBOJZEBTYHP-UHFFFAOYSA-N
XLogP3.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.56
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2,4-dichlorophenyl)-5-ethyl-4-methylpyrazole-3-carboxylate
CID 10568187
ethyl 4-acetyl-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 28811433
ethyl 1-(2,4-dichlorophenyl)-4-methyl-3-phenylpyrazole-5-carboxylate
CID 139231790
ethyl 1-(2-benzoyl-4-chlorophenyl)-5-(chloromethyl)-1,2,4-triazole-3-carboxylate
CID 13255879
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
CID 59781609
ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
CID 45380504
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
ethyl 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 21315215
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole-3-carboxamide
CID 87516471
ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 118436846
ethyl 3-(2,4-dichlorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
CID 67029296

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate (CID 121346461) is ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(Cl)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is MWANBOJZEBTYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3N3O2/c1-2-19-10(18)9-15-11(14)17(16-9)8-4-3-6(12)5-7(8)13/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate?
ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 320.56 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 121346461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).