2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone

C15H19N3OS — CID 3835458

IUPAC2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1ccc(C(=O)C(SC(C)(C)C)n2cncn2)cc1
InChIInChI=1S/C15H19N3OS/c1-11-5-7-12(8-6-11)13(19)14(20-15(2,3)4)18-10-16-9-17-18/h5-10,14H,1-4H3
InChIKeyBOLHXIDZIHQLOC-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.50
Rot. Bonds4

About 2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone

2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 3835458) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID3835458
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCc1ccc(C(=O)C(SC(C)(C)C)n2cncn2)cc1
InChIInChI=1S/C15H19N3OS/c1-11-5-7-12(8-6-11)13(19)14(20-15(2,3)4)18-10-16-9-17-18/h5-10,14H,1-4H3
InChIKeyBOLHXIDZIHQLOC-UHFFFAOYSA-N
XLogP3.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone (CID 3835458) is 2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone is Cc1ccc(C(=O)C(SC(C)(C)C)n2cncn2)cc1.
What is the InChIKey of 2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is BOLHXIDZIHQLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-11-5-7-12(8-6-11)13(19)14(20-15(2,3)4)18-10-16-9-17-18/h5-10,14H,1-4H3.
What are the key properties of 2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone?
2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 289.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 3835458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).