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

C16H14Cl2N4O — CID 53378324

IUPAC2-[4-(4-aminophenyl)triazol-1-yl]-1-(2,4-dichlorophenyl)ethanol
SMILESNc1ccc(-c2cn(CC(O)c3ccc(Cl)cc3Cl)nn2)cc1
InChIInChI=1S/C16H14Cl2N4O/c17-11-3-6-13(14(18)7-11)16(23)9-22-8-15(20-21-22)10-1-4-12(19)5-2-10/h1-8,16,23H,9,19H2
InChIKeyGNRBQANLTMYMES-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.57
Rot. Bonds4

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

2-[4-(4-aminophenyl)triazol-1-yl]-1-(2,4-dichlorophenyl)ethanol (PubChem CID 53378324) has the molecular formula C16H14Cl2N4O and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-[4-(4-aminophenyl)triazol-1-yl]-1-(2,4-dichlorophenyl)ethanol.

Molecular Properties

Compound Name2-[4-(4-aminophenyl)triazol-1-yl]-1-(2,4-dichlorophenyl)ethanol
PubChem CID53378324
Molecular FormulaC16H14Cl2N4O
Molecular Weight349.22 g/mol
Exact Mass348.05
IUPAC Name2-[4-(4-aminophenyl)triazol-1-yl]-1-(2,4-dichlorophenyl)ethanol
SMILESNc1ccc(-c2cn(CC(O)c3ccc(Cl)cc3Cl)nn2)cc1
InChIInChI=1S/C16H14Cl2N4O/c17-11-3-6-13(14(18)7-11)16(23)9-22-8-15(20-21-22)10-1-4-12(19)5-2-10/h1-8,16,23H,9,19H2
InChIKeyGNRBQANLTMYMES-UHFFFAOYSA-N
XLogP3.57
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminophenyl)triazol-1-yl]-1-(2,4-dichlorophenyl)ethanol?
The IUPAC name of 2-[4-(4-aminophenyl)triazol-1-yl]-1-(2,4-dichlorophenyl)ethanol (CID 53378324) is 2-[4-(4-aminophenyl)triazol-1-yl]-1-(2,4-dichlorophenyl)ethanol.
What is the SMILES notation for 2-[4-(4-aminophenyl)triazol-1-yl]-1-(2,4-dichlorophenyl)ethanol?
The canonical SMILES for 2-[4-(4-aminophenyl)triazol-1-yl]-1-(2,4-dichlorophenyl)ethanol is Nc1ccc(-c2cn(CC(O)c3ccc(Cl)cc3Cl)nn2)cc1.
What is the InChIKey of 2-[4-(4-aminophenyl)triazol-1-yl]-1-(2,4-dichlorophenyl)ethanol?
The InChIKey is GNRBQANLTMYMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O/c17-11-3-6-13(14(18)7-11)16(23)9-22-8-15(20-21-22)10-1-4-12(19)5-2-10/h1-8,16,23H,9,19H2.
What are the key properties of 2-[4-(4-aminophenyl)triazol-1-yl]-1-(2,4-dichlorophenyl)ethanol?
2-[4-(4-aminophenyl)triazol-1-yl]-1-(2,4-dichlorophenyl)ethanol has a molecular weight of 349.22 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminophenyl)triazol-1-yl]-1-(2,4-dichlorophenyl)ethanol is sourced from PubChem (CID 53378324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).