2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol

C15H10Cl2N4O2 — CID 59429886

IUPAC2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3CCO)c1
InChIInChI=1S/C15H10Cl2N4O2/c1-18-10-6-9(16)7-11(8-10)23-15-12(17)2-3-13-14(15)19-20-21(13)4-5-22/h2-3,6-8,22H,4-5H2
InChIKeyFTNLEHDIDSDRIE-UHFFFAOYSA-N
MW349.18 g/mol
LogP4.07
Rot. Bonds4

About 2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol

2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol (PubChem CID 59429886) has the molecular formula C15H10Cl2N4O2 and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol
PubChem CID59429886
Molecular FormulaC15H10Cl2N4O2
Molecular Weight349.18 g/mol
Exact Mass348.02
IUPAC Name2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3CCO)c1
InChIInChI=1S/C15H10Cl2N4O2/c1-18-10-6-9(16)7-11(8-10)23-15-12(17)2-3-13-14(15)19-20-21(13)4-5-22/h2-3,6-8,22H,4-5H2
InChIKeyFTNLEHDIDSDRIE-UHFFFAOYSA-N
XLogP4.07
TPSA64.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol?
The IUPAC name of 2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol (CID 59429886) is 2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol?
The canonical SMILES for 2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol is [C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3CCO)c1.
What is the InChIKey of 2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol?
The InChIKey is FTNLEHDIDSDRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N4O2/c1-18-10-6-9(16)7-11(8-10)23-15-12(17)2-3-13-14(15)19-20-21(13)4-5-22/h2-3,6-8,22H,4-5H2.
What are the key properties of 2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol?
2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol has a molecular weight of 349.18 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-(3-chloro-5-isocyanophenoxy)benzotriazol-1-yl]ethanol is sourced from PubChem (CID 59429886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).