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

C12H11Cl2N3O2 — CID 1473958

IUPACethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C12H11Cl2N3O2/c1-3-19-12(18)11-15-7(2)17(16-11)10-5-8(13)4-9(14)6-10/h4-6H,3H2,1-2H3
InChIKeySBISTGRFWMIONT-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.06
Rot. Bonds3

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

ethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 1473958) has the molecular formula C12H11Cl2N3O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is ethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID1473958
Molecular FormulaC12H11Cl2N3O2
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nameethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C12H11Cl2N3O2/c1-3-19-12(18)11-15-7(2)17(16-11)10-5-8(13)4-9(14)6-10/h4-6H,3H2,1-2H3
InChIKeySBISTGRFWMIONT-UHFFFAOYSA-N
XLogP3.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 1473958) is ethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of ethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is SBISTGRFWMIONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2/c1-3-19-12(18)11-15-7(2)17(16-11)10-5-8(13)4-9(14)6-10/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 300.15 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 1473958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).