2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol

C30H24Cl2N4O3 — CID 127028998

IUPAC2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol
SMILESOC(CNc1ccc2c(c1)OCO2)(c1ccc(Cl)cc1)c1nnn(Cc2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H24Cl2N4O3/c31-23-10-6-21(7-11-23)28-29(34-35-36(28)17-20-4-2-1-3-5-20)30(37,22-8-12-24(32)13-9-22)18-33-25-14-15-26-27(16-25)39-19-38-26/h1-16,33,37H,17-19H2
InChIKeyFSJQJIPHMUQEDW-UHFFFAOYSA-N
MW559.45 g/mol
LogP6.38
Rot. Bonds8

About 2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol

2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol (PubChem CID 127028998) has the molecular formula C30H24Cl2N4O3 and a molecular weight of 559.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol
PubChem CID127028998
Molecular FormulaC30H24Cl2N4O3
Molecular Weight559.45 g/mol
Exact Mass558.12
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol
SMILESOC(CNc1ccc2c(c1)OCO2)(c1ccc(Cl)cc1)c1nnn(Cc2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H24Cl2N4O3/c31-23-10-6-21(7-11-23)28-29(34-35-36(28)17-20-4-2-1-3-5-20)30(37,22-8-12-24(32)13-9-22)18-33-25-14-15-26-27(16-25)39-19-38-26/h1-16,33,37H,17-19H2
InChIKeyFSJQJIPHMUQEDW-UHFFFAOYSA-N
XLogP6.38
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.45
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine
CID 94943131
1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile
CID 122214067
N-(1,3-benzodioxol-5-yl)-1-benzyltriazole-4-carboxamide
CID 31699405
2-(1,3-benzodioxol-5-yl)-2-(4-chloroanilino)propan-1-ol
CID 61048114
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 7385957
N-(1,3-benzodioxol-5-yl)-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
CID 9036918
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide
CID 5182688
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one
CID 4251208
1,3-benzodioxol-5-yl-(4-chlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanol
CID 69499499
(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869926

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol (CID 127028998) is 2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol is OC(CNc1ccc2c(c1)OCO2)(c1ccc(Cl)cc1)c1nnn(Cc2ccccc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol?
The InChIKey is FSJQJIPHMUQEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N4O3/c31-23-10-6-21(7-11-23)28-29(34-35-36(28)17-20-4-2-1-3-5-20)30(37,22-8-12-24(32)13-9-22)18-33-25-14-15-26-27(16-25)39-19-38-26/h1-16,33,37H,17-19H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol?
2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol has a molecular weight of 559.45 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-1-[1-benzyl-5-(4-chlorophenyl)triazol-4-yl]-1-(4-chlorophenyl)ethanol is sourced from PubChem (CID 127028998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).