1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole

C16H18N14OS — CID 158702194

IUPAC1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole
SMILESc1ccncc1.c1ccnnc1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1
InChIInChI=1S/C5H5N.C4H4N2.C2H3N3.C2H2N2O.C2H2N2S.CH2N4/c2*1-2-4-6-5-3-1;3*1-3-2-5-4-1;1-2-4-5-3-1/h1-5H;1-4H;1-2H,(H,3,4,5);2*1-2H;1H,(H,2,3,4,5)
InChIKeyIHRHSXQKBCPJPE-UHFFFAOYSA-N
MW454.48 g/mol
LogP1.17
Rot. Bonds

About 1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole

1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole (PubChem CID 158702194) has the molecular formula C16H18N14OS and a molecular weight of 454.48 g/mol. Its IUPAC name is 1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole.

Molecular Properties

Compound Name1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole
PubChem CID158702194
Molecular FormulaC16H18N14OS
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole
SMILESc1ccncc1.c1ccnnc1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1
InChIInChI=1S/C5H5N.C4H4N2.C2H3N3.C2H2N2O.C2H2N2S.CH2N4/c2*1-2-4-6-5-3-1;3*1-3-2-5-4-1;1-2-4-5-3-1/h1-5H;1-4H;1-2H,(H,3,4,5);2*1-2H;1H,(H,2,3,4,5)
InChIKeyIHRHSXQKBCPJPE-UHFFFAOYSA-N
XLogP1.17
TPSA199.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole?
The IUPAC name of 1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole (CID 158702194) is 1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole.
What is the SMILES notation for 1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole?
The canonical SMILES for 1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole is c1ccncc1.c1ccnnc1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1.
What is the InChIKey of 1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole?
The InChIKey is IHRHSXQKBCPJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C4H4N2.C2H3N3.C2H2N2O.C2H2N2S.CH2N4/c2*1-2-4-6-5-3-1;3*1-3-2-5-4-1;1-2-4-5-3-1/h1-5H;1-4H;1-2H,(H,3,4,5);2*1-2H;1H,(H,2,3,4,5).
What are the key properties of 1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole?
1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole has a molecular weight of 454.48 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-oxadiazole;pyridazine;pyridine;2H-tetrazole;1,2,4-thiadiazole;1H-1,2,4-triazole is sourced from PubChem (CID 158702194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).