bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one

C74H88Cl4N16O10 — CID 160929526

About bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one

bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one (PubChem CID 160929526) has the molecular formula C74H88Cl4N16O10 and a molecular weight of 1503.43 g/mol. Its IUPAC name is bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one
• PubChem CID: 160929526
• Molecular Formula: C74H88Cl4N16O10
• Molecular Weight: 1503.43 g/mol
• Exact Mass: 1500.56
• IUPAC Name: bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one
• SMILES: C[C@H](O)[C@H](C)n1ncn(-c2ccc(N3CCN(C)CC3)cc2)c1=O.C[C@H]([C@@H](C)O)n1ncn(-c2ccc(N3CCN(C)CC3)cc2)c1=O.Cc1ccc(OC[C@H]2CO[C@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1.Cc1ccc(OC[C@H]2CO[C@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1
• InChI: InChI=1S/2C20H19Cl2N3O3.2C17H25N5O2/c2*1-14-2-5-16(6-3-14)26-9-17-10-27-20(28-17,11-25-13-23-12-24-25)18-7-4-15(21)8-19(18)22;2*1-13(14(2)23)22-17(24)21(12-18-22)16-6-4-15(5-7-16)20-10-8-19(3)9-11-20/h2*2-8,12-13,17H,9-11H2,1H3;2*4-7,12-14,23H,8-11H2,1-3H3/t2*17-,20-;2*13-,14-/m0010/s1
• InChIKey: STBTUHJISRGVEU-JFCGBNSRSA-N
• XLogP: 9.94
• TPSA: 249.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.43
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one?

The IUPAC name of bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one (CID 160929526) is bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one is C[C@H](O)[C@H](C)n1ncn(-c2ccc(N3CCN(C)CC3)cc2)c1=O.C[C@H]([C@@H](C)O)n1ncn(-c2ccc(N3CCN(C)CC3)cc2)c1=O.Cc1ccc(OC[C@H]2CO[C@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1.Cc1ccc(OC[C@H]2CO[C@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1.

What is the InChIKey of bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one?

The InChIKey is STBTUHJISRGVEU-JFCGBNSRSA-N. The full InChI is InChI=1S/2C20H19Cl2N3O3.2C17H25N5O2/c2*1-14-2-5-16(6-3-14)26-9-17-10-27-20(28-17,11-25-13-23-12-24-25)18-7-4-15(21)8-19(18)22;2*1-13(14(2)23)22-17(24)21(12-18-22)16-6-4-15(5-7-16)20-10-8-19(3)9-11-20/h2*2-8,12-13,17H,9-11H2,1H3;2*4-7,12-14,23H,8-11H2,1-3H3/t2*17-,20-;2*13-,14-/m0010/s1.

What are the key properties of bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one?

bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 1503.43 g/mol, XLogP of 9.94, 20 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-methylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole);2-[(2R,3R)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one;2-[(2S,3S)-3-hydroxybutan-2-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 160929526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).