1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)

C27H29N15O2S6 — CID 157227576

IUPAC1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)
SMILESc1cn[nH]c1.c1cn[nH]c1.c1cnsc1.c1cnsc1.c1cnsn1.c1cocn1.c1cscn1.c1cscn1.c1ncon1.c1nncs1
InChIInChI=1S/2C3H4N2.C3H3NO.4C3H3NS.C2H2N2O.2C2H2N2S/c2*1-2-4-5-3-1;3*1-2-5-3-4-1;2*1-2-4-5-3-1;1-3-2-5-4-1;1-3-4-2-5-1;1-2-4-5-3-1/h2*1-3H,(H,4,5);5*1-3H;3*1-2H
InChIKeyATSFUWWDKRTYFF-UHFFFAOYSA-N
MW788.03 g/mol
LogP7.21
Rot. Bonds

About 1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)

1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole) (PubChem CID 157227576) has the molecular formula C27H29N15O2S6 and a molecular weight of 788.03 g/mol. Its IUPAC name is 1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole).

Molecular Properties

Compound Name1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)
PubChem CID157227576
Molecular FormulaC27H29N15O2S6
Molecular Weight788.03 g/mol
Exact Mass787.10
IUPAC Name1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)
SMILESc1cn[nH]c1.c1cn[nH]c1.c1cnsc1.c1cnsc1.c1cnsn1.c1cocn1.c1cscn1.c1cscn1.c1ncon1.c1nncs1
InChIInChI=1S/2C3H4N2.C3H3NO.4C3H3NS.C2H2N2O.2C2H2N2S/c2*1-2-4-5-3-1;3*1-2-5-3-4-1;2*1-2-4-5-3-1;1-3-2-5-4-1;1-3-4-2-5-1;1-2-4-5-3-1/h2*1-3H,(H,4,5);5*1-3H;3*1-2H
InChIKeyATSFUWWDKRTYFF-UHFFFAOYSA-N
XLogP7.21
TPSA225.43 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.03
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze 1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole) with MolForge

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Related Compounds

1H-imidazole;1,3-oxazole;1H-pyrazole;1,3-thiazole
CID 157927277
1,2,4-oxadiazole;1,2,5-oxadiazole;1,3-oxazole;bis(1H-pyrazole);bis(thiadiazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole);2H-triazole
CID 158070903
bis(1H-imidazole);bis(1,2,4-oxadiazole);1,3,4-oxadiazole;bis(1,3-oxazole);tris(1H-pyrazole);1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1,3-thiazole);1H-1,2,4-triazole
CID 158264419
1H-imidazole;bis(1,2-oxazole);1,3-oxazole;bis(1H-pyrazole);bis(1,2-thiazole);bis(1,3-thiazole)
CID 158423438
pentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole
CID 159025368
1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,2-thiazole;1,3-thiazole
CID 159168066
1H-imidazole;octakis(2-methylpropane);1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole
CID 159190259
1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 159452466
1,2,4-Oxadiazole;1,3-oxazole;1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)
CID 159596661
1H-imidazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 159781201
1H-imidazole;decakis(2-methylpropane);1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole
CID 160209236
1,2-oxazole;1,3-oxazole;1H-pyrazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 161825653

Frequently Asked Questions

What is the IUPAC name of 1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)?
The IUPAC name of 1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole) (CID 157227576) is 1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole).
What is the SMILES notation for 1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)?
The canonical SMILES for 1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole) is c1cn[nH]c1.c1cn[nH]c1.c1cnsc1.c1cnsc1.c1cnsn1.c1cocn1.c1cscn1.c1cscn1.c1ncon1.c1nncs1.
What is the InChIKey of 1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)?
The InChIKey is ATSFUWWDKRTYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H4N2.C3H3NO.4C3H3NS.C2H2N2O.2C2H2N2S/c2*1-2-4-5-3-1;3*1-2-5-3-4-1;2*1-2-4-5-3-1;1-3-2-5-4-1;1-3-4-2-5-1;1-2-4-5-3-1/h2*1-3H,(H,4,5);5*1-3H;3*1-2H.
What are the key properties of 1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)?
1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole) has a molecular weight of 788.03 g/mol, XLogP of 7.21, 0 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole) is sourced from PubChem (CID 157227576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).