4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole

C16H22ClN3OS — CID 46230903

IUPAC4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole
SMILESCCOC(c1ccc(Cl)cc1)C(SC(C)(C)C)n1cnnc1
InChIInChI=1S/C16H22ClN3OS/c1-5-21-14(12-6-8-13(17)9-7-12)15(22-16(2,3)4)20-10-18-19-11-20/h6-11,14-15H,5H2,1-4H3
InChIKeyBNTABTHNDACXMC-UHFFFAOYSA-N
MW339.89 g/mol
LogP4.74
Rot. Bonds6

About 4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole

4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole (PubChem CID 46230903) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is 4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole
PubChem CID46230903
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC Name4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole
SMILESCCOC(c1ccc(Cl)cc1)C(SC(C)(C)C)n1cnnc1
InChIInChI=1S/C16H22ClN3OS/c1-5-21-14(12-6-8-13(17)9-7-12)15(22-16(2,3)4)20-10-18-19-11-20/h6-11,14-15H,5H2,1-4H3
InChIKeyBNTABTHNDACXMC-UHFFFAOYSA-N
XLogP4.74
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole?
The IUPAC name of 4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole (CID 46230903) is 4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole.
What is the SMILES notation for 4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole?
The canonical SMILES for 4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole is CCOC(c1ccc(Cl)cc1)C(SC(C)(C)C)n1cnnc1.
What is the InChIKey of 4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole?
The InChIKey is BNTABTHNDACXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3OS/c1-5-21-14(12-6-8-13(17)9-7-12)15(22-16(2,3)4)20-10-18-19-11-20/h6-11,14-15H,5H2,1-4H3.
What are the key properties of 4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole?
4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole has a molecular weight of 339.89 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole is sourced from PubChem (CID 46230903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).