2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol

C17H25N3OS — CID 140994885

IUPAC2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol
SMILESCC(C)(C)c1cc(CSc2ncn[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H25N3OS/c1-16(2,3)12-7-11(9-22-15-18-10-19-20-15)8-13(14(12)21)17(4,5)6/h7-8,10,21H,9H2,1-6H3,(H,18,19,20)
InChIKeyCJLGUABUHJRDBM-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.40
Rot. Bonds3

About 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol

2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol (PubChem CID 140994885) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol
PubChem CID140994885
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol
SMILESCC(C)(C)c1cc(CSc2ncn[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H25N3OS/c1-16(2,3)12-7-11(9-22-15-18-10-19-20-15)8-13(14(12)21)17(4,5)6/h7-8,10,21H,9H2,1-6H3,(H,18,19,20)
InChIKeyCJLGUABUHJRDBM-UHFFFAOYSA-N
XLogP4.40
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Phenol, 2,6-bis(1,1-dimethylethyl)-4-(7-methyl-7H-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazin-6-yl)-
CID 3088383
(2E,5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one
CID 172640161
2,6-Ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanyl-1-sulfanylpropyl]phenol
CID 88700565
5-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]sulfanyl]-1H-1,2,4-triazole
CID 90274797
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol
CID 91207528
2-[phenyl(1H-1,2,4-triazol-5-ylsulfanyl)methyl]phenol
CID 91557266
2,6-Ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol
CID 142647052
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1968402
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]acetamide
CID 5026486
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 8936070
1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone
CID 43788684
2-phenyl-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 62373838

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol (CID 140994885) is 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol is CC(C)(C)c1cc(CSc2ncn[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol?
The InChIKey is CJLGUABUHJRDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-16(2,3)12-7-11(9-22-15-18-10-19-20-15)8-13(14(12)21)17(4,5)6/h7-8,10,21H,9H2,1-6H3,(H,18,19,20).
What are the key properties of 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol?
2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol has a molecular weight of 319.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol is sourced from PubChem (CID 140994885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).