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

C22H23Cl2N3S — CID 2438924

IUPAC3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H23Cl2N3S/c1-5-13-27-20(15-9-11-16(12-10-15)22(2,3)4)25-26-21(27)28-14-17-18(23)7-6-8-19(17)24/h5-12H,1,13-14H2,2-4H3
InChIKeyZMWSLDLFNXPIOB-UHFFFAOYSA-N
MW432.42 g/mol
LogP7.03
Rot. Bonds6

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

3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 2438924) has the molecular formula C22H23Cl2N3S and a molecular weight of 432.42 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID2438924
Molecular FormulaC22H23Cl2N3S
Molecular Weight432.42 g/mol
Exact Mass431.10
IUPAC Name3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H23Cl2N3S/c1-5-13-27-20(15-9-11-16(12-10-15)22(2,3)4)25-26-21(27)28-14-17-18(23)7-6-8-19(17)24/h5-12H,1,13-14H2,2-4H3
InChIKeyZMWSLDLFNXPIOB-UHFFFAOYSA-N
XLogP7.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 2438924) is 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=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-prop-2-enyl-1,2,4-triazole?
The InChIKey is ZMWSLDLFNXPIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3S/c1-5-13-27-20(15-9-11-16(12-10-15)22(2,3)4)25-26-21(27)28-14-17-18(23)7-6-8-19(17)24/h5-12H,1,13-14H2,2-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(4-tert-butylphenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 432.42 g/mol, XLogP of 7.03, 6 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-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 2438924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).