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

C36H38N22O6S6 — CID 163855582

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

1,2,4-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);bis(1,3-oxazole);thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole (PubChem CID 163855582) has the molecular formula C36H38N22O6S6 and a molecular weight of 1067.25 g/mol. Its IUPAC name is 1,2,4-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);bis(1,3-oxazole);thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole.

Molecular Properties

• Compound Name: 1,2,4-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);bis(1,3-oxazole);thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
• PubChem CID: 163855582
• Molecular Formula: C36H38N22O6S6
• Molecular Weight: 1067.25 g/mol
• Exact Mass: 1066.17
• IUPAC Name: 1,2,4-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);bis(1,3-oxazole);thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
• SMILES: c1ccsc1.c1cn[nH]n1.c1cnoc1.c1cnoc1.c1cnsc1.c1cnsn1.c1cocn1.c1cocn1.c1cscn1.c1csnn1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nnco1
• InChI: InChI=1S/C4H4S.4C3H3NO.2C3H3NS.2C2H3N3.2C2H2N2O.3C2H2N2S/c1-2-4-5-3-1;2*1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1;1-3-4-2-5-1;2*1-3-2-5-4-1;1-2-5-4-3-1;1-2-4-5-3-1/h1-4H;6*1-3H;2*1-2H,(H,3,4,5);5*1-2H
• InChIKey: OXZPQMRDZFNFAN-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 368.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.25
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 1,2,4-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);bis(1,3-oxazole);thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?

The IUPAC name of 1,2,4-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);bis(1,3-oxazole);thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole (CID 163855582) is 1,2,4-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);bis(1,3-oxazole);thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole.

What is the SMILES notation for 1,2,4-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);bis(1,3-oxazole);thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?

The canonical SMILES for 1,2,4-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);bis(1,3-oxazole);thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole is c1ccsc1.c1cn[nH]n1.c1cnoc1.c1cnoc1.c1cnsc1.c1cnsn1.c1cocn1.c1cocn1.c1cscn1.c1csnn1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nnco1.

What is the InChIKey of 1,2,4-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);bis(1,3-oxazole);thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?

The InChIKey is OXZPQMRDZFNFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4S.4C3H3NO.2C3H3NS.2C2H3N3.2C2H2N2O.3C2H2N2S/c1-2-4-5-3-1;2*1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1;1-3-4-2-5-1;2*1-3-2-5-4-1;1-2-5-4-3-1;1-2-4-5-3-1/h1-4H;6*1-3H;2*1-2H,(H,3,4,5);5*1-2H.

What are the key properties of 1,2,4-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);bis(1,3-oxazole);thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?

1,2,4-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);bis(1,3-oxazole);thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole has a molecular weight of 1067.25 g/mol, XLogP of 8.10, 0 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4-oxadiazole;1,3,4-oxadiazole;bis(1,2-oxazole);bis(1,3-oxazole);thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole is sourced from PubChem (CID 163855582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).