1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene

C57H72N29O6S6+ — CID 160834477

About 1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene

1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene (PubChem CID 160834477) has the molecular formula C57H72N29O6S6+ and a molecular weight of 1451.80 g/mol. Its IUPAC name is 1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene.

Molecular Properties

• Compound Name: 1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
• PubChem CID: 160834477
• Molecular Formula: C57H72N29O6S6+
• Molecular Weight: 1451.80 g/mol
• Exact Mass: 1450.45
• IUPAC Name: 1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
• SMILES: C1=CCC=C1.C1=CCN=C1.C1=CN=NC1.C1=NN=CC1.CC(C)(C)[n+]1ncn[nH]1.CC(C)(C)n1cnnn1.c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1conn1.c1cscn1.c1csnn1.c1ncon1.c1ncsn1.c1nnco1.c1nncs1
• InChI: InChI=1S/2C5H10N4.C5H6.C4H5N.C4H4O.C4H4S.2C3H4N2.2C3H3NO.2C3H3NS.3C2H2N2O.3C2H2N2S/c1-5(2,3)9-4-6-7-8-9;1-5(2,3)9-7-4-6-8-9;6*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-5-4-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-5-4-3-1/h2*4H,1-3H3;1-4H,5H2;1-3H,4H2;2*1-4H;2-3H,1H2;1-2H,3H2;4*1-3H;6*1-2H/p+1
• InChIKey: IMTKJHUFVPUYAU-UHFFFAOYSA-O
• XLogP: 12.30
• TPSA: 435.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 39
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.80
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?

The IUPAC name of 1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene (CID 160834477) is 1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene.

What is the SMILES notation for 1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?

The canonical SMILES for 1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene is C1=CCC=C1.C1=CCN=C1.C1=CN=NC1.C1=NN=CC1.CC(C)(C)[n+]1ncn[nH]1.CC(C)(C)n1cnnn1.c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1conn1.c1cscn1.c1csnn1.c1ncon1.c1ncsn1.c1nnco1.c1nncs1.

What is the InChIKey of 1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?

The InChIKey is IMTKJHUFVPUYAU-UHFFFAOYSA-O. The full InChI is InChI=1S/2C5H10N4.C5H6.C4H5N.C4H4O.C4H4S.2C3H4N2.2C3H3NO.2C3H3NS.3C2H2N2O.3C2H2N2S/c1-5(2,3)9-4-6-7-8-9;1-5(2,3)9-7-4-6-8-9;6*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-5-4-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-5-4-3-1/h2*4H,1-3H3;1-4H,5H2;1-3H,4H2;2*1-4H;2-3H,1H2;1-2H,3H2;4*1-3H;6*1-2H/p+1.

What are the key properties of 1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?

1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene has a molecular weight of 1451.80 g/mol, XLogP of 12.30, 0 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyltetrazole;3-tert-butyl-2H-tetrazol-3-ium;cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene is sourced from PubChem (CID 160834477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).