4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one

C33H36Cl2N10O5 — CID 137469607

About 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one

4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one (PubChem CID 137469607) has the molecular formula C33H36Cl2N10O5 and a molecular weight of 723.62 g/mol. Its IUPAC name is 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
• PubChem CID: 137469607
• Molecular Formula: C33H36Cl2N10O5
• Molecular Weight: 723.62 g/mol
• Exact Mass: 722.22
• IUPAC Name: 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
• SMILES: CC(O)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cn4)CC3)cc2)c1=O
• InChI: InChI=1S/C33H36Cl2N10O5/c1-22(23(2)46)45-32(47)44(21-38-45)26-6-4-25(5-7-26)41-11-13-42(14-12-41)31-10-8-27(16-36-31)48-17-28-18-49-33(50-28,19-43-20-37-39-40-43)29-9-3-24(34)15-30(29)35/h3-10,15-16,20-23,28,46H,11-14,17-19H2,1-2H3/t22?,23?,28-,33-/m1/s1
• InChIKey: ZUYKDEXAKSCXRP-IWOUOLPQSA-N
• XLogP: 3.34
• TPSA: 150.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one?

The IUPAC name of 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one (CID 137469607) is 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one?

The canonical SMILES for 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one is CC(O)C(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cn4)CC3)cc2)c1=O.

What is the InChIKey of 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one?

The InChIKey is ZUYKDEXAKSCXRP-IWOUOLPQSA-N. The full InChI is InChI=1S/C33H36Cl2N10O5/c1-22(23(2)46)45-32(47)44(21-38-45)26-6-4-25(5-7-26)41-11-13-42(14-12-41)31-10-8-27(16-36-31)48-17-28-18-49-33(50-28,19-43-20-37-39-40-43)29-9-3-24(34)15-30(29)35/h3-10,15-16,20-23,28,46H,11-14,17-19H2,1-2H3/t22?,23?,28-,33-/m1/s1.

What are the key properties of 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one?

4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 723.62 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[5-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(tetrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 137469607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).