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

C11H10Cl2N4O2 — CID 82832838

IUPACethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Cl)c(N)c(Cl)c2)n[nH]1
InChIInChI=1S/C11H10Cl2N4O2/c1-2-19-11(18)10-15-9(16-17-10)5-3-6(12)8(14)7(13)4-5/h3-4H,2,14H2,1H3,(H,15,16,17)
InChIKeyZGJKYNDNJVCCAZ-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.54
Rot. Bonds3

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

ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 82832838) has the molecular formula C11H10Cl2N4O2 and a molecular weight of 301.13 g/mol. Its IUPAC name is ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID82832838
Molecular FormulaC11H10Cl2N4O2
Molecular Weight301.13 g/mol
Exact Mass300.02
IUPAC Nameethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Cl)c(N)c(Cl)c2)n[nH]1
InChIInChI=1S/C11H10Cl2N4O2/c1-2-19-11(18)10-15-9(16-17-10)5-3-6(12)8(14)7(13)4-5/h3-4H,2,14H2,1H3,(H,15,16,17)
InChIKeyZGJKYNDNJVCCAZ-UHFFFAOYSA-N
XLogP2.54
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate (CID 82832838) is ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cc(Cl)c(N)c(Cl)c2)n[nH]1.
What is the InChIKey of ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is ZGJKYNDNJVCCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O2/c1-2-19-11(18)10-15-9(16-17-10)5-3-6(12)8(14)7(13)4-5/h3-4H,2,14H2,1H3,(H,15,16,17).
What are the key properties of ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 301.13 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-amino-3,5-dichlorophenyl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 82832838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).