ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole)

C52H118N16O2S3 — CID 161001626

IUPACethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccncc1.c1cscn1.c1nc[nH]n1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nnco1.c1nncs1
InChIInChI=1S/C5H5N.C3H3NS.2C2H3N3.2C2H2N2O.2C2H2N2S.16C2H6/c1-2-4-6-5-3-1;1-2-5-3-4-1;2*1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;16*1-2/h1-5H;1-3H;2*1-2H,(H,3,4,5);4*1-2H;16*1-2H3
InChIKeyTVYLIKABSNFNPL-UHFFFAOYSA-N
MW1095.83 g/mol
LogP19.47
Rot. Bonds

About ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole)

ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole) (PubChem CID 161001626) has the molecular formula C52H118N16O2S3 and a molecular weight of 1095.83 g/mol. Its IUPAC name is ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole).

Molecular Properties

Compound Nameethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole)
PubChem CID161001626
Molecular FormulaC52H118N16O2S3
Molecular Weight1095.83 g/mol
Exact Mass1094.88
IUPAC Nameethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccncc1.c1cscn1.c1nc[nH]n1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nnco1.c1nncs1
InChIInChI=1S/C5H5N.C3H3NS.2C2H3N3.2C2H2N2O.2C2H2N2S.16C2H6/c1-2-4-6-5-3-1;1-2-5-3-4-1;2*1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;16*1-2/h1-5H;1-3H;2*1-2H,(H,3,4,5);4*1-2H;16*1-2H3
InChIKeyTVYLIKABSNFNPL-UHFFFAOYSA-N
XLogP19.47
TPSA238.32 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.83
LogP ≤ 519.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole)?
The IUPAC name of ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole) (CID 161001626) is ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole).
What is the SMILES notation for ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole)?
The canonical SMILES for ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccncc1.c1cscn1.c1nc[nH]n1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nnco1.c1nncs1.
What is the InChIKey of ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole)?
The InChIKey is TVYLIKABSNFNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C3H3NS.2C2H3N3.2C2H2N2O.2C2H2N2S.16C2H6/c1-2-4-6-5-3-1;1-2-5-3-4-1;2*1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;16*1-2/h1-5H;1-3H;2*1-2H,(H,3,4,5);4*1-2H;16*1-2H3.
What are the key properties of ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole)?
ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole) has a molecular weight of 1095.83 g/mol, XLogP of 19.47, 0 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,2,4-oxadiazole;1,3,4-oxadiazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;bis(1H-1,2,4-triazole) is sourced from PubChem (CID 161001626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).