1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole

C11H8ClN3S — CID 107450929

IUPAC1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole
SMILESClCc1cnnn1-c1ccc2sccc2c1
InChIInChI=1S/C11H8ClN3S/c12-6-10-7-13-14-15(10)9-1-2-11-8(5-9)3-4-16-11/h1-5,7H,6H2
InChIKeyAPBLEGJZRITAQL-UHFFFAOYSA-N
MW249.73 g/mol
LogP3.22
Rot. Bonds2

About 1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole

1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole (PubChem CID 107450929) has the molecular formula C11H8ClN3S and a molecular weight of 249.73 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole
PubChem CID107450929
Molecular FormulaC11H8ClN3S
Molecular Weight249.73 g/mol
Exact Mass249.01
IUPAC Name1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole
SMILESClCc1cnnn1-c1ccc2sccc2c1
InChIInChI=1S/C11H8ClN3S/c12-6-10-7-13-14-15(10)9-1-2-11-8(5-9)3-4-16-11/h1-5,7H,6H2
InChIKeyAPBLEGJZRITAQL-UHFFFAOYSA-N
XLogP3.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole?
The IUPAC name of 1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole (CID 107450929) is 1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole is ClCc1cnnn1-c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole?
The InChIKey is APBLEGJZRITAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S/c12-6-10-7-13-14-15(10)9-1-2-11-8(5-9)3-4-16-11/h1-5,7H,6H2.
What are the key properties of 1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole?
1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole has a molecular weight of 249.73 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-5-(chloromethyl)triazole is sourced from PubChem (CID 107450929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).