2-butan-2-yl-4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]phenyl]-1,2,4-triazol-3-one

C31H30Cl2N6O4 — CID 121404911

About 2-butan-2-yl-4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]phenyl]-1,2,4-triazol-3-one (PubChem CID 121404911) has the molecular formula C31H30Cl2N6O4 and a molecular weight of 621.53 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 121404911
• Molecular Formula: C31H30Cl2N6O4
• Molecular Weight: 621.53 g/mol
• Exact Mass: 620.17
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(-c3ccc(OC[C@@H]4CO[C@@](Cn5nccn5)(c5ccc(Cl)cc5Cl)O4)cc3)cc2)c1=O
• InChI: InChI=1S/C31H30Cl2N6O4/c1-3-21(2)39-30(40)37(20-36-39)25-9-4-22(5-10-25)23-6-11-26(12-7-23)41-17-27-18-42-31(43-27,19-38-34-14-15-35-38)28-13-8-24(32)16-29(28)33/h4-16,20-21,27H,3,17-19H2,1-2H3/t21?,27-,31-/m1/s1
• InChIKey: PEKAVZHTFFTHNI-RKZDBKGKSA-N
• XLogP: 5.92
• TPSA: 98.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.53
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-butan-2-yl-4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]phenyl]-1,2,4-triazol-3-one (CID 121404911) is 2-butan-2-yl-4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]phenyl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(-c3ccc(OC[C@@H]4CO[C@@](Cn5nccn5)(c5ccc(Cl)cc5Cl)O4)cc3)cc2)c1=O.

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

The InChIKey is PEKAVZHTFFTHNI-RKZDBKGKSA-N. The full InChI is InChI=1S/C31H30Cl2N6O4/c1-3-21(2)39-30(40)37(20-36-39)25-9-4-22(5-10-25)23-6-11-26(12-7-23)41-17-27-18-42-31(43-27,19-38-34-14-15-35-38)28-13-8-24(32)16-29(28)33/h4-16,20-21,27H,3,17-19H2,1-2H3/t21?,27-,31-/m1/s1.

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

2-butan-2-yl-4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 621.53 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121404911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).