1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol

C15H14IN3O2 — CID 2917664

IUPAC1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
SMILESOC(COc1ccc(I)cc1)Cn1nnc2ccccc21
InChIInChI=1S/C15H14IN3O2/c16-11-5-7-13(8-6-11)21-10-12(20)9-19-15-4-2-1-3-14(15)17-18-19/h1-8,12,20H,9-10H2
InChIKeyWPUSXVULRMCYMG-UHFFFAOYSA-N
MW395.20 g/mol
LogP2.48
Rot. Bonds5

About 1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol

1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol (PubChem CID 2917664) has the molecular formula C15H14IN3O2 and a molecular weight of 395.20 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
PubChem CID2917664
Molecular FormulaC15H14IN3O2
Molecular Weight395.20 g/mol
Exact Mass395.01
IUPAC Name1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
SMILESOC(COc1ccc(I)cc1)Cn1nnc2ccccc21
InChIInChI=1S/C15H14IN3O2/c16-11-5-7-13(8-6-11)21-10-12(20)9-19-15-4-2-1-3-14(15)17-18-19/h1-8,12,20H,9-10H2
InChIKeyWPUSXVULRMCYMG-UHFFFAOYSA-N
XLogP2.48
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol?
The IUPAC name of 1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol (CID 2917664) is 1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol is OC(COc1ccc(I)cc1)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol?
The InChIKey is WPUSXVULRMCYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN3O2/c16-11-5-7-13(8-6-11)21-10-12(20)9-19-15-4-2-1-3-14(15)17-18-19/h1-8,12,20H,9-10H2.
What are the key properties of 1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol?
1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol has a molecular weight of 395.20 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-(4-iodophenoxy)propan-2-ol is sourced from PubChem (CID 2917664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).