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

C33H36Cl2N8O4 — CID 125366713

IUPAC2-[(2S)-butan-2-yl]-4-[4-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one
SMILESCC[C@H](C)n1ncn(-c2ccc(NCCNc3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)cc2)c1=O
InChIInChI=1S/C33H36Cl2N8O4/c1-3-23(2)43-32(44)42(22-40-43)27-9-5-25(6-10-27)37-14-15-38-26-7-11-28(12-8-26)45-17-29-18-46-33(47-29,19-41-21-36-20-39-41)30-13-4-24(34)16-31(30)35/h4-13,16,20-23,29,37-38H,3,14-15,17-19H2,1-2H3/t23-,29+,33+/m0/s1
InChIKeyZGFJYSWGXLFZAG-CUDUBCGHSA-N
MW679.61 g/mol
LogP5.77
Rot. Bonds14

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

2-[(2S)-butan-2-yl]-4-[4-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one (PubChem CID 125366713) has the molecular formula C33H36Cl2N8O4 and a molecular weight of 679.61 g/mol. Its IUPAC name is 2-[(2S)-butan-2-yl]-4-[4-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2S)-butan-2-yl]-4-[4-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one
PubChem CID125366713
Molecular FormulaC33H36Cl2N8O4
Molecular Weight679.61 g/mol
Exact Mass678.22
IUPAC Name2-[(2S)-butan-2-yl]-4-[4-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one
SMILESCC[C@H](C)n1ncn(-c2ccc(NCCNc3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)cc2)c1=O
InChIInChI=1S/C33H36Cl2N8O4/c1-3-23(2)43-32(44)42(22-40-43)27-9-5-25(6-10-27)37-14-15-38-26-7-11-28(12-8-26)45-17-29-18-46-33(47-29,19-41-21-36-20-39-41)30-13-4-24(34)16-31(30)35/h4-13,16,20-23,29,37-38H,3,14-15,17-19H2,1-2H3/t23-,29+,33+/m0/s1
InChIKeyZGFJYSWGXLFZAG-CUDUBCGHSA-N
XLogP5.77
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.61
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-butan-2-yl]-4-[4-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2S)-butan-2-yl]-4-[4-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one (CID 125366713) is 2-[(2S)-butan-2-yl]-4-[4-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2S)-butan-2-yl]-4-[4-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2S)-butan-2-yl]-4-[4-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one is CC[C@H](C)n1ncn(-c2ccc(NCCNc3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)cc2)c1=O.
What is the InChIKey of 2-[(2S)-butan-2-yl]-4-[4-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one?
The InChIKey is ZGFJYSWGXLFZAG-CUDUBCGHSA-N. The full InChI is InChI=1S/C33H36Cl2N8O4/c1-3-23(2)43-32(44)42(22-40-43)27-9-5-25(6-10-27)37-14-15-38-26-7-11-28(12-8-26)45-17-29-18-46-33(47-29,19-41-21-36-20-39-41)30-13-4-24(34)16-31(30)35/h4-13,16,20-23,29,37-38H,3,14-15,17-19H2,1-2H3/t23-,29+,33+/m0/s1.
What are the key properties of 2-[(2S)-butan-2-yl]-4-[4-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one?
2-[(2S)-butan-2-yl]-4-[4-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one has a molecular weight of 679.61 g/mol, XLogP of 5.77, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-butan-2-yl]-4-[4-[2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 125366713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).