1-(5-iodothiophen-2-yl)benzotriazole

C10H6IN3S — CID 139191478

IUPAC1-(5-iodothiophen-2-yl)benzotriazole
SMILESIc1ccc(-n2nnc3ccccc32)s1
InChIInChI=1S/C10H6IN3S/c11-9-5-6-10(15-9)14-8-4-2-1-3-7(8)12-13-14/h1-6H
InChIKeyLJASJLAUVJECQL-UHFFFAOYSA-N
MW327.15 g/mol
LogP3.09
Rot. Bonds1

About 1-(5-iodothiophen-2-yl)benzotriazole

1-(5-iodothiophen-2-yl)benzotriazole (PubChem CID 139191478) has the molecular formula C10H6IN3S and a molecular weight of 327.15 g/mol. Its IUPAC name is 1-(5-iodothiophen-2-yl)benzotriazole.

Molecular Properties

Compound Name1-(5-iodothiophen-2-yl)benzotriazole
PubChem CID139191478
Molecular FormulaC10H6IN3S
Molecular Weight327.15 g/mol
Exact Mass326.93
IUPAC Name1-(5-iodothiophen-2-yl)benzotriazole
SMILESIc1ccc(-n2nnc3ccccc32)s1
InChIInChI=1S/C10H6IN3S/c11-9-5-6-10(15-9)14-8-4-2-1-3-7(8)12-13-14/h1-6H
InChIKeyLJASJLAUVJECQL-UHFFFAOYSA-N
XLogP3.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-iodothiophen-2-yl)benzotriazole?
The IUPAC name of 1-(5-iodothiophen-2-yl)benzotriazole (CID 139191478) is 1-(5-iodothiophen-2-yl)benzotriazole.
What is the SMILES notation for 1-(5-iodothiophen-2-yl)benzotriazole?
The canonical SMILES for 1-(5-iodothiophen-2-yl)benzotriazole is Ic1ccc(-n2nnc3ccccc32)s1.
What is the InChIKey of 1-(5-iodothiophen-2-yl)benzotriazole?
The InChIKey is LJASJLAUVJECQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6IN3S/c11-9-5-6-10(15-9)14-8-4-2-1-3-7(8)12-13-14/h1-6H.
What are the key properties of 1-(5-iodothiophen-2-yl)benzotriazole?
1-(5-iodothiophen-2-yl)benzotriazole has a molecular weight of 327.15 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodothiophen-2-yl)benzotriazole is sourced from PubChem (CID 139191478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).