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

C62H147N25O2S2 — CID 162147101

IUPACethane;oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccncc1.c1cn[nH]n1.c1cn[nH]n1.c1conn1.c1csnn1.c1nc[nH]n1.c1nc[nH]n1.c1nn[nH]n1.c1nnco1.c1nncs1
InChIInChI=1S/C5H5N.4C2H3N3.2C2H2N2O.2C2H2N2S.20C2H6.CH2N4/c1-2-4-6-5-3-1;2*1-3-2-5-4-1;2*1-2-4-5-3-1;1-3-4-2-5-1;1-2-5-4-3-1;1-3-4-2-5-1;1-2-5-4-3-1;20*1-2;1-2-4-5-3-1/h1-5H;4*1-2H,(H,3,4,5);4*1-2H;20*1-2H3;1H,(H,2,3,4,5)
InChIKeyZKRWCXZDFBWHEK-UHFFFAOYSA-N
MW1339.16 g/mol
LogP21.24
Rot. Bonds

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

ethane;oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole) (PubChem CID 162147101) has the molecular formula C62H147N25O2S2 and a molecular weight of 1339.16 g/mol. Its IUPAC name is ethane;oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole).

Molecular Properties

Compound Nameethane;oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)
PubChem CID162147101
Molecular FormulaC62H147N25O2S2
Molecular Weight1339.16 g/mol
Exact Mass1338.16
IUPAC Nameethane;oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccncc1.c1cn[nH]n1.c1cn[nH]n1.c1conn1.c1csnn1.c1nc[nH]n1.c1nc[nH]n1.c1nn[nH]n1.c1nnco1.c1nncs1
InChIInChI=1S/C5H5N.4C2H3N3.2C2H2N2O.2C2H2N2S.20C2H6.CH2N4/c1-2-4-6-5-3-1;2*1-3-2-5-4-1;2*1-2-4-5-3-1;1-3-4-2-5-1;1-2-5-4-3-1;1-3-4-2-5-1;1-2-5-4-3-1;20*1-2;1-2-4-5-3-1/h1-5H;4*1-2H,(H,3,4,5);4*1-2H;20*1-2H3;1H,(H,2,3,4,5)
InChIKeyZKRWCXZDFBWHEK-UHFFFAOYSA-N
XLogP21.24
TPSA363.03 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.16
LogP ≤ 521.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

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

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Frequently Asked Questions

What is the IUPAC name of ethane;oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)?
The IUPAC name of ethane;oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole) (CID 162147101) is ethane;oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole).
What is the SMILES notation for ethane;oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)?
The canonical SMILES for ethane;oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccncc1.c1cn[nH]n1.c1cn[nH]n1.c1conn1.c1csnn1.c1nc[nH]n1.c1nc[nH]n1.c1nn[nH]n1.c1nnco1.c1nncs1.
What is the InChIKey of ethane;oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)?
The InChIKey is ZKRWCXZDFBWHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.4C2H3N3.2C2H2N2O.2C2H2N2S.20C2H6.CH2N4/c1-2-4-6-5-3-1;2*1-3-2-5-4-1;2*1-2-4-5-3-1;1-3-4-2-5-1;1-2-5-4-3-1;1-3-4-2-5-1;1-2-5-4-3-1;20*1-2;1-2-4-5-3-1/h1-5H;4*1-2H,(H,3,4,5);4*1-2H;20*1-2H3;1H,(H,2,3,4,5).
What are the key properties of ethane;oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole)?
ethane;oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole) has a molecular weight of 1339.16 g/mol, XLogP of 21.24, 0 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;oxadiazole;1,3,4-oxadiazole;pyridine;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;bis(1H-1,2,4-triazole);bis(2H-triazole) is sourced from PubChem (CID 162147101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).