5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole

C9H5ClIN3O — CID 13073328

IUPAC5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole
SMILESClc1ccc2c(c1)nnn2OCC#CI
InChIInChI=1S/C9H5ClIN3O/c10-7-2-3-9-8(6-7)12-13-14(9)15-5-1-4-11/h2-3,6H,5H2
InChIKeyYYGYYECVHNQZLC-UHFFFAOYSA-N
MW333.52 g/mol
LogP1.91
Rot. Bonds2

About 5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole

5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole (PubChem CID 13073328) has the molecular formula C9H5ClIN3O and a molecular weight of 333.52 g/mol. Its IUPAC name is 5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole.

Molecular Properties

Compound Name5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole
PubChem CID13073328
Molecular FormulaC9H5ClIN3O
Molecular Weight333.52 g/mol
Exact Mass332.92
IUPAC Name5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole
SMILESClc1ccc2c(c1)nnn2OCC#CI
InChIInChI=1S/C9H5ClIN3O/c10-7-2-3-9-8(6-7)12-13-14(9)15-5-1-4-11/h2-3,6H,5H2
InChIKeyYYGYYECVHNQZLC-UHFFFAOYSA-N
XLogP1.91
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(5-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 42552931
1-[(2,4-dichlorophenyl)methoxy]benzotriazole
CID 682205
2-(5-chlorobenzotriazol-1-yl)acetaldehyde
CID 83831093
6-chloro-1-(3-methoxypropoxy)benzotriazole
CID 75522050
6-chloro-1-[(3-chlorophenyl)methoxy]benzotriazole
CID 7696637
5-chlorobenzotriazole-1-carbonyl chloride
CID 23042716
4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile
CID 7686868
2-(6-chlorobenzotriazol-1-yl)oxy-N-propylacetamide
CID 7696914
6-chloro-1-(naphthalen-1-ylmethoxy)benzotriazole
CID 7919256
6-chloro-1-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]benzotriazole
CID 27070472
5-chloro-1-(1H-1,2,4-triazol-5-yl)benzotriazole
CID 70186883
2-(6-chlorobenzotriazol-1-yl)oxy-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 7696871

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole?
The IUPAC name of 5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole (CID 13073328) is 5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole.
What is the SMILES notation for 5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole?
The canonical SMILES for 5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole is Clc1ccc2c(c1)nnn2OCC#CI.
What is the InChIKey of 5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole?
The InChIKey is YYGYYECVHNQZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClIN3O/c10-7-2-3-9-8(6-7)12-13-14(9)15-5-1-4-11/h2-3,6H,5H2.
What are the key properties of 5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole?
5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole has a molecular weight of 333.52 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-iodoprop-2-ynoxy)benzotriazole is sourced from PubChem (CID 13073328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).