3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione

C17H25N3OS — CID 135511921

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n[nH]c1=S
InChIInChI=1S/C17H25N3OS/c1-16(2,3)11-8-10(14-18-19-15(22)20(14)7)9-12(13(11)21)17(4,5)6/h8-9,21H,1-7H3,(H,19,22)
InChIKeyPCNMGSSTIKGYBC-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.45
Rot. Bonds1

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 135511921) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID135511921
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n[nH]c1=S
InChIInChI=1S/C17H25N3OS/c1-16(2,3)11-8-10(14-18-19-15(22)20(14)7)9-12(13(11)21)17(4,5)6/h8-9,21H,1-7H3,(H,19,22)
InChIKeyPCNMGSSTIKGYBC-UHFFFAOYSA-N
XLogP4.45
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 135511921) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n[nH]c1=S.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PCNMGSSTIKGYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-16(2,3)11-8-10(14-18-19-15(22)20(14)7)9-12(13(11)21)17(4,5)6/h8-9,21H,1-7H3,(H,19,22).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 319.47 g/mol, XLogP of 4.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135511921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).