4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one

C33H36Cl2N8O5 — CID 156550734

IUPAC4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
SMILESCC(O)C(C)n1ncn(-c2ccc(NCCNc3ccc(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)cc2)c1=O
InChIInChI=1S/C33H36Cl2N8O5/c1-22(23(2)44)43-32(45)42(21-40-43)27-8-4-25(5-9-27)37-13-14-38-26-6-10-28(11-7-26)46-16-29-17-47-33(48-29,18-41-20-36-19-39-41)30-12-3-24(34)15-31(30)35/h3-12,15,19-23,29,37-38,44H,13-14,16-18H2,1-2H3
InChIKeyOMMDGRMBYZLXLL-UHFFFAOYSA-N
MW695.61 g/mol
LogP4.75
Rot. Bonds14

About 4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one

4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one (PubChem CID 156550734) has the molecular formula C33H36Cl2N8O5 and a molecular weight of 695.61 g/mol. Its IUPAC name is 4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
PubChem CID156550734
Molecular FormulaC33H36Cl2N8O5
Molecular Weight695.61 g/mol
Exact Mass694.22
IUPAC Name4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
SMILESCC(O)C(C)n1ncn(-c2ccc(NCCNc3ccc(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)cc2)c1=O
InChIInChI=1S/C33H36Cl2N8O5/c1-22(23(2)44)43-32(45)42(21-40-43)27-8-4-25(5-9-27)37-13-14-38-26-6-10-28(11-7-26)46-16-29-17-47-33(48-29,18-41-20-36-19-39-41)30-12-3-24(34)15-31(30)35/h3-12,15,19-23,29,37-38,44H,13-14,16-18H2,1-2H3
InChIKeyOMMDGRMBYZLXLL-UHFFFAOYSA-N
XLogP4.75
TPSA142.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.61
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one (CID 156550734) is 4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one is CC(O)C(C)n1ncn(-c2ccc(NCCNc3ccc(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)cc2)c1=O.
What is the InChIKey of 4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is OMMDGRMBYZLXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N8O5/c1-22(23(2)44)43-32(45)42(21-40-43)27-8-4-25(5-9-27)37-13-14-38-26-6-10-28(11-7-26)46-16-29-17-47-33(48-29,18-41-20-36-19-39-41)30-12-3-24(34)15-31(30)35/h3-12,15,19-23,29,37-38,44H,13-14,16-18H2,1-2H3.
What are the key properties of 4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one?
4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 695.61 g/mol, XLogP of 4.75, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 156550734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).