1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol

C31H29BrN4O — CID 127025544

IUPAC1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol
SMILESCc1ccc(NCC(O)(c2ccc(Br)cc2)c2nnn(Cc3ccccc3)c2-c2ccccc2)cc1C
InChIInChI=1S/C31H29BrN4O/c1-22-13-18-28(19-23(22)2)33-21-31(37,26-14-16-27(32)17-15-26)30-29(25-11-7-4-8-12-25)36(35-34-30)20-24-9-5-3-6-10-24/h3-19,33,37H,20-21H2,1-2H3
InChIKeyPNKSHICTLCUUBK-UHFFFAOYSA-N
MW553.50 g/mol
LogP6.72
Rot. Bonds8

About 1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol

1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol (PubChem CID 127025544) has the molecular formula C31H29BrN4O and a molecular weight of 553.50 g/mol. Its IUPAC name is 1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol.

Molecular Properties

Compound Name1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol
PubChem CID127025544
Molecular FormulaC31H29BrN4O
Molecular Weight553.50 g/mol
Exact Mass552.15
IUPAC Name1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol
SMILESCc1ccc(NCC(O)(c2ccc(Br)cc2)c2nnn(Cc3ccccc3)c2-c2ccccc2)cc1C
InChIInChI=1S/C31H29BrN4O/c1-22-13-18-28(19-23(22)2)33-21-31(37,26-14-16-27(32)17-15-26)30-29(25-11-7-4-8-12-25)36(35-34-30)20-24-9-5-3-6-10-24/h3-19,33,37H,20-21H2,1-2H3
InChIKeyPNKSHICTLCUUBK-UHFFFAOYSA-N
XLogP6.72
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol?
The IUPAC name of 1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol (CID 127025544) is 1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol.
What is the SMILES notation for 1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol?
The canonical SMILES for 1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol is Cc1ccc(NCC(O)(c2ccc(Br)cc2)c2nnn(Cc3ccccc3)c2-c2ccccc2)cc1C.
What is the InChIKey of 1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol?
The InChIKey is PNKSHICTLCUUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN4O/c1-22-13-18-28(19-23(22)2)33-21-31(37,26-14-16-27(32)17-15-26)30-29(25-11-7-4-8-12-25)36(35-34-30)20-24-9-5-3-6-10-24/h3-19,33,37H,20-21H2,1-2H3.
What are the key properties of 1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol?
1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol has a molecular weight of 553.50 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-phenyltriazol-4-yl)-1-(4-bromophenyl)-2-(3,4-dimethylanilino)ethanol is sourced from PubChem (CID 127025544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).