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

C25H25Cl2N5O4 — CID 22808313

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

4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-propyl-1,2,4-triazol-3-one (PubChem CID 22808313) has the molecular formula C25H25Cl2N5O4 and a molecular weight of 530.41 g/mol. Its IUPAC name is 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-propyl-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-propyl-1,2,4-triazol-3-one
• PubChem CID: 22808313
• Molecular Formula: C25H25Cl2N5O4
• Molecular Weight: 530.41 g/mol
• Exact Mass: 529.13
• IUPAC Name: 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-propyl-1,2,4-triazol-3-one
• SMILES: CCCn1ncn(-c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)c1=O
• InChI: InChI=1S/C25H25Cl2N5O4/c1-2-10-32-24(33)31(17-29-32)19-4-6-20(7-5-19)34-13-21-14-35-25(36-21,15-30-11-9-28-16-30)22-8-3-18(26)12-23(22)27/h3-9,11-12,16-17,21H,2,10,13-15H2,1H3/t21-,25-/m1/s1
• InChIKey: MCFVLPHEKNDTOM-PXDATVDWSA-N
• XLogP: 4.29
• TPSA: 85.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.41
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-propyl-1,2,4-triazol-3-one (CID 22808313) is 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-propyl-1,2,4-triazol-3-one.

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

The canonical SMILES for 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-propyl-1,2,4-triazol-3-one is CCCn1ncn(-c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)c1=O.

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

The InChIKey is MCFVLPHEKNDTOM-PXDATVDWSA-N. The full InChI is InChI=1S/C25H25Cl2N5O4/c1-2-10-32-24(33)31(17-29-32)19-4-6-20(7-5-19)34-13-21-14-35-25(36-21,15-30-11-9-28-16-30)22-8-3-18(26)12-23(22)27/h3-9,11-12,16-17,21H,2,10,13-15H2,1H3/t21-,25-/m1/s1.

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

4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-propyl-1,2,4-triazol-3-one has a molecular weight of 530.41 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-2-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 22808313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).