2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C32H36IN10O4- — CID 163762506

About 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 163762506) has the molecular formula C32H36IN10O4- and a molecular weight of 751.61 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 163762506
• Molecular Formula: C32H36IN10O4-
• Molecular Weight: 751.61 g/mol
• Exact Mass: 751.20
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O[I-][C@@H]5CO[C@@](Cn6nccn6)(c6cnccn6)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C32H36IN10O4/c1-3-24(2)43-31(44)41(23-38-43)27-6-4-25(5-7-27)39-16-18-40(19-17-39)26-8-10-28(11-9-26)47-33-30-21-45-32(46-30,22-42-36-14-15-37-42)29-20-34-12-13-35-29/h4-15,20,23-24,30H,3,16-19,21-22H2,1-2H3/q-1/t24?,30-,32+/m0/s1
• InChIKey: NGIGTMHQLSGJSA-NWEQFTTESA-N
• XLogP: 0.02
• TPSA: 130.48 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.61
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 163762506) is 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O[I-][C@@H]5CO[C@@](Cn6nccn6)(c6cnccn6)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is NGIGTMHQLSGJSA-NWEQFTTESA-N. The full InChI is InChI=1S/C32H36IN10O4/c1-3-24(2)43-31(44)41(23-38-43)27-6-4-25(5-7-27)39-16-18-40(19-17-39)26-8-10-28(11-9-26)47-33-30-21-45-32(46-30,22-42-36-14-15-37-42)29-20-34-12-13-35-29/h4-15,20,23-24,30H,3,16-19,21-22H2,1-2H3/q-1/t24?,30-,32+/m0/s1.

What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 751.61 g/mol, XLogP of 0.02, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]iodanuidyloxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 163762506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).