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

C13H13Cl2N3O3 — CID 1484186

IUPACethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2cc(OC)c(Cl)cc2Cl)n1
InChIInChI=1S/C13H13Cl2N3O3/c1-4-21-13(19)12-16-7(2)18(17-12)10-6-11(20-3)9(15)5-8(10)14/h5-6H,4H2,1-3H3
InChIKeyAVCONIWYOQKUJH-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.07
Rot. Bonds4

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

ethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 1484186) has the molecular formula C13H13Cl2N3O3 and a molecular weight of 330.17 g/mol. Its IUPAC name is ethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID1484186
Molecular FormulaC13H13Cl2N3O3
Molecular Weight330.17 g/mol
Exact Mass329.03
IUPAC Nameethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2cc(OC)c(Cl)cc2Cl)n1
InChIInChI=1S/C13H13Cl2N3O3/c1-4-21-13(19)12-16-7(2)18(17-12)10-6-11(20-3)9(15)5-8(10)14/h5-6H,4H2,1-3H3
InChIKeyAVCONIWYOQKUJH-UHFFFAOYSA-N
XLogP3.07
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 1484186) is ethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C)n(-c2cc(OC)c(Cl)cc2Cl)n1.
What is the InChIKey of ethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is AVCONIWYOQKUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O3/c1-4-21-13(19)12-16-7(2)18(17-12)10-6-11(20-3)9(15)5-8(10)14/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
ethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 330.17 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dichloro-5-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 1484186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).