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

C16H12Cl3N3 — CID 25068334

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-ethyl-1,2,4-triazole
SMILESCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H12Cl3N3/c1-2-15-20-16(10-3-5-11(17)6-4-10)22(21-15)14-8-7-12(18)9-13(14)19/h3-9H,2H2,1H3
InChIKeyBYMAWHBRFJNNAB-UHFFFAOYSA-N
MW352.65 g/mol
LogP5.46
Rot. Bonds3

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

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-ethyl-1,2,4-triazole (PubChem CID 25068334) has the molecular formula C16H12Cl3N3 and a molecular weight of 352.65 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-ethyl-1,2,4-triazole
PubChem CID25068334
Molecular FormulaC16H12Cl3N3
Molecular Weight352.65 g/mol
Exact Mass351.01
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-ethyl-1,2,4-triazole
SMILESCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H12Cl3N3/c1-2-15-20-16(10-3-5-11(17)6-4-10)22(21-15)14-8-7-12(18)9-13(14)19/h3-9H,2H2,1H3
InChIKeyBYMAWHBRFJNNAB-UHFFFAOYSA-N
XLogP5.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.65
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-ethyl-1,2,4-triazole?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-ethyl-1,2,4-triazole (CID 25068334) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-ethyl-1,2,4-triazole?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-ethyl-1,2,4-triazole is CCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-ethyl-1,2,4-triazole?
The InChIKey is BYMAWHBRFJNNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N3/c1-2-15-20-16(10-3-5-11(17)6-4-10)22(21-15)14-8-7-12(18)9-13(14)19/h3-9H,2H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-ethyl-1,2,4-triazole?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-ethyl-1,2,4-triazole has a molecular weight of 352.65 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-ethyl-1,2,4-triazole is sourced from PubChem (CID 25068334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).