3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole

C21H23Cl2N3S — CID 2438945

IUPAC3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23Cl2N3S/c1-5-26-19(14-9-11-15(12-10-14)21(2,3)4)24-25-20(26)27-13-16-17(22)7-6-8-18(16)23/h6-12H,5,13H2,1-4H3
InChIKeyHJGKWRBNYDNAKN-UHFFFAOYSA-N
MW420.41 g/mol
LogP6.86
Rot. Bonds5

About 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole

3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 2438945) has the molecular formula C21H23Cl2N3S and a molecular weight of 420.41 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
PubChem CID2438945
Molecular FormulaC21H23Cl2N3S
Molecular Weight420.41 g/mol
Exact Mass419.10
IUPAC Name3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23Cl2N3S/c1-5-26-19(14-9-11-15(12-10-14)21(2,3)4)24-25-20(26)27-13-16-17(22)7-6-8-18(16)23/h6-12H,5,13H2,1-4H3
InChIKeyHJGKWRBNYDNAKN-UHFFFAOYSA-N
XLogP6.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 2438945) is 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The InChIKey is HJGKWRBNYDNAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3S/c1-5-26-19(14-9-11-15(12-10-14)21(2,3)4)24-25-20(26)27-13-16-17(22)7-6-8-18(16)23/h6-12H,5,13H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 420.41 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 2438945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).