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

C19H19Cl2N3S — CID 19060663

IUPAC5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nc(SCc3c(Cl)cccc3Cl)n[nH]2)cc1
InChIInChI=1S/C19H19Cl2N3S/c1-19(2,3)13-9-7-12(8-10-13)17-22-18(24-23-17)25-11-14-15(20)5-4-6-16(14)21/h4-10H,11H2,1-3H3,(H,22,23,24)
InChIKeyBIXSXKGYKDVYJA-UHFFFAOYSA-N
MW392.36 g/mol
LogP6.37
Rot. Bonds4

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

5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 19060663) has the molecular formula C19H19Cl2N3S and a molecular weight of 392.36 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID19060663
Molecular FormulaC19H19Cl2N3S
Molecular Weight392.36 g/mol
Exact Mass391.07
IUPAC Name5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nc(SCc3c(Cl)cccc3Cl)n[nH]2)cc1
InChIInChI=1S/C19H19Cl2N3S/c1-19(2,3)13-9-7-12(8-10-13)17-22-18(24-23-17)25-11-14-15(20)5-4-6-16(14)21/h4-10H,11H2,1-3H3,(H,22,23,24)
InChIKeyBIXSXKGYKDVYJA-UHFFFAOYSA-N
XLogP6.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.36
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 19060663) is 5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole is CC(C)(C)c1ccc(-c2nc(SCc3c(Cl)cccc3Cl)n[nH]2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is BIXSXKGYKDVYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3S/c1-19(2,3)13-9-7-12(8-10-13)17-22-18(24-23-17)25-11-14-15(20)5-4-6-16(14)21/h4-10H,11H2,1-3H3,(H,22,23,24).
What are the key properties of 5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 392.36 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 19060663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).