2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol

C11H12Cl2N4O — CID 75484626

IUPAC2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol
SMILESOCCNCc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C11H12Cl2N4O/c12-10-2-1-9(5-11(10)13)17-7-8(15-16-17)6-14-3-4-18/h1-2,5,7,14,18H,3-4,6H2
InChIKeyORBBAFQTAYDSLN-UHFFFAOYSA-N
MW287.15 g/mol
LogP1.66
Rot. Bonds5

About 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol

2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol (PubChem CID 75484626) has the molecular formula C11H12Cl2N4O and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol
PubChem CID75484626
Molecular FormulaC11H12Cl2N4O
Molecular Weight287.15 g/mol
Exact Mass286.04
IUPAC Name2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol
SMILESOCCNCc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C11H12Cl2N4O/c12-10-2-1-9(5-11(10)13)17-7-8(15-16-17)6-14-3-4-18/h1-2,5,7,14,18H,3-4,6H2
InChIKeyORBBAFQTAYDSLN-UHFFFAOYSA-N
XLogP1.66
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanol
CID 2763878
[1-(3,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl]methanol
CID 1475797
[1-(2,3-dichlorophenyl)-1H-1,2,3-triazol-4-yl]methanol
CID 62400338
[1-(3-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanol
CID 56683787
1-(3,4-Dichlorophenyl)-4-vinyl-triazole
CID 53473130
2-[[1-(4-Chlorophenyl)triazol-4-yl]methylamino]ethanol
CID 153046913
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]cyclohexanamine
CID 156015281
[1-(3,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl]methanamine
CID 62054269
1-(3,4-dichlorophenyl)-4-(methoxymethyl)-1H-1,2,3-triazole
CID 146425070
4-chloro-3-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-2-hydroxy-2H-furan-5-one
CID 172466771
[1-(3,5-dichlorophenyl)-1H-1,2,3-triazol-4-yl]methanamine
CID 62054452
1-(1-(3,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl)ethan-1-ol
CID 81444073

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol?
The IUPAC name of 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol (CID 75484626) is 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol?
The canonical SMILES for 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol is OCCNCc1cn(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol?
The InChIKey is ORBBAFQTAYDSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4O/c12-10-2-1-9(5-11(10)13)17-7-8(15-16-17)6-14-3-4-18/h1-2,5,7,14,18H,3-4,6H2.
What are the key properties of 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol?
2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol has a molecular weight of 287.15 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]ethanol is sourced from PubChem (CID 75484626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).