ethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate

C21H23Cl2N3O2 — CID 619950

IUPACethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(C)(C)C
InChIInChI=1S/C21H23Cl2N3O2/c1-5-28-20(27)18-24-26(17-12-10-16(23)11-13-17)19(25(18)21(2,3)4)14-6-8-15(22)9-7-14/h6-13,19H,5H2,1-4H3
InChIKeyKQUQYTMLOJYTNM-UHFFFAOYSA-N
MW420.34 g/mol
LogP5.49
Rot. Bonds4

About ethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate

ethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate (PubChem CID 619950) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is ethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate
PubChem CID619950
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Nameethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(C)(C)C
InChIInChI=1S/C21H23Cl2N3O2/c1-5-28-20(27)18-24-26(17-12-10-16(23)11-13-17)19(25(18)21(2,3)4)14-6-8-15(22)9-7-14/h6-13,19H,5H2,1-4H3
InChIKeyKQUQYTMLOJYTNM-UHFFFAOYSA-N
XLogP5.49
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate (CID 619950) is ethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(C)(C)C.
What is the InChIKey of ethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate?
The InChIKey is KQUQYTMLOJYTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-5-28-20(27)18-24-26(17-12-10-16(23)11-13-17)19(25(18)21(2,3)4)14-6-8-15(22)9-7-14/h6-13,19H,5H2,1-4H3.
What are the key properties of ethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate?
ethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate has a molecular weight of 420.34 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butyl-2,3-bis(4-chlorophenyl)-3H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 619950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).