2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol

C19H26N4OS — CID 3088383

IUPAC2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol
SMILESCC1Sc2nncn2N=C1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H26N4OS/c1-11-15(22-23-10-20-21-17(23)25-11)12-8-13(18(2,3)4)16(24)14(9-12)19(5,6)7/h8-11,24H,1-7H3
InChIKeyANOBJAPSGSWTFL-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.33
Rot. Bonds1

About 2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol

2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol (PubChem CID 3088383) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol
PubChem CID3088383
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol
SMILESCC1Sc2nncn2N=C1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H26N4OS/c1-11-15(22-23-10-20-21-17(23)25-11)12-8-13(18(2,3)4)16(24)14(9-12)19(5,6)7/h8-11,24H,1-7H3
InChIKeyANOBJAPSGSWTFL-UHFFFAOYSA-N
XLogP4.33
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Related Compounds

2,6-di-tert-butyl-4-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135512345
2,6-ditert-butyl-4-[(1H-1,2,4-triazol-1-ylimino)methyl]phenol
CID 135719976
2,6-Ditert-butyl-4-(1,2,4-triazol-4-yliminomethyl)phenol
CID 750082
2,6-Ditert-butyl-4-(1,2,4-triazol-1-yliminomethyl)phenol
CID 828179
2,6-Ditert-butyl-4-[3-(1-methyltetrazol-5-yl)sulfanyl-1-sulfanylpropyl]phenol
CID 88700565
2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol
CID 140994885
2-[(3-Benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 732945
4-[[3-[(4-Methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 732951
2-[[3-[(4-Methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 732952
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1968402
4-[[[3-[(Phenylmethyl)thio]-4H-1,2,4-triazol-4-yl]imino]methyl]phenol
CID 5067572
2,6-ditert-butyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135554991

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol (CID 3088383) is 2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol is CC1Sc2nncn2N=C1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol?
The InChIKey is ANOBJAPSGSWTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-11-15(22-23-10-20-21-17(23)25-11)12-8-13(18(2,3)4)16(24)14(9-12)19(5,6)7/h8-11,24H,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol?
2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol has a molecular weight of 358.51 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenol is sourced from PubChem (CID 3088383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).