tris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole)

C57H90N12O3S3 — CID 160569086

IUPACtris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole)
SMILESCc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C.Cc1noc(C)c1C.Cc1noc(C)c1C.Cc1noc(C)c1C.Cc1nsc(C)c1C.Cc1nsc(C)c1C.Cc1nsc(C)c1C
InChIInChI=1S/3C7H12N2.3C6H9NO.3C6H9NS/c3*1-5-6(2)8-9(4)7(5)3;6*1-4-5(2)7-8-6(4)3/h3*1-4H3;6*1-3H3
InChIKeyRAHWOEFZUHONFP-UHFFFAOYSA-N
MW1087.63 g/mol
LogP15.04
Rot. Bonds

About tris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole)

tris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole) (PubChem CID 160569086) has the molecular formula C57H90N12O3S3 and a molecular weight of 1087.63 g/mol. Its IUPAC name is tris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole).

Molecular Properties

Compound Nametris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole)
PubChem CID160569086
Molecular FormulaC57H90N12O3S3
Molecular Weight1087.63 g/mol
Exact Mass1086.64
IUPAC Nametris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole)
SMILESCc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C.Cc1noc(C)c1C.Cc1noc(C)c1C.Cc1noc(C)c1C.Cc1nsc(C)c1C.Cc1nsc(C)c1C.Cc1nsc(C)c1C
InChIInChI=1S/3C7H12N2.3C6H9NO.3C6H9NS/c3*1-5-6(2)8-9(4)7(5)3;6*1-4-5(2)7-8-6(4)3/h3*1-4H3;6*1-3H3
InChIKeyRAHWOEFZUHONFP-UHFFFAOYSA-N
XLogP15.04
TPSA170.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.63
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of tris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole)?
The IUPAC name of tris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole) (CID 160569086) is tris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole).
What is the SMILES notation for tris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole)?
The canonical SMILES for tris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole) is Cc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C.Cc1nn(C)c(C)c1C.Cc1noc(C)c1C.Cc1noc(C)c1C.Cc1noc(C)c1C.Cc1nsc(C)c1C.Cc1nsc(C)c1C.Cc1nsc(C)c1C.
What is the InChIKey of tris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole)?
The InChIKey is RAHWOEFZUHONFP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H12N2.3C6H9NO.3C6H9NS/c3*1-5-6(2)8-9(4)7(5)3;6*1-4-5(2)7-8-6(4)3/h3*1-4H3;6*1-3H3.
What are the key properties of tris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole)?
tris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole) has a molecular weight of 1087.63 g/mol, XLogP of 15.04, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,3,4,5-tetramethylpyrazole);tris(3,4,5-trimethyl-1,2-oxazole);tris(3,4,5-trimethyl-1,2-thiazole) is sourced from PubChem (CID 160569086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).