5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole

C11H9BrN4S — CID 19977128

IUPAC5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole
SMILESCn1nnc(-c2ccc3scc(CBr)c3c2)n1
InChIInChI=1S/C11H9BrN4S/c1-16-14-11(13-15-16)7-2-3-10-9(4-7)8(5-12)6-17-10/h2-4,6H,5H2,1H3
InChIKeyOSWRRULGWZHCOB-UHFFFAOYSA-N
MW309.19 g/mol
LogP2.99
Rot. Bonds2

About 5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole

5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole (PubChem CID 19977128) has the molecular formula C11H9BrN4S and a molecular weight of 309.19 g/mol. Its IUPAC name is 5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole.

Molecular Properties

Compound Name5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole
PubChem CID19977128
Molecular FormulaC11H9BrN4S
Molecular Weight309.19 g/mol
Exact Mass307.97
IUPAC Name5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole
SMILESCn1nnc(-c2ccc3scc(CBr)c3c2)n1
InChIInChI=1S/C11H9BrN4S/c1-16-14-11(13-15-16)7-2-3-10-9(4-7)8(5-12)6-17-10/h2-4,6H,5H2,1H3
InChIKeyOSWRRULGWZHCOB-UHFFFAOYSA-N
XLogP2.99
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole?
The IUPAC name of 5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole (CID 19977128) is 5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole.
What is the SMILES notation for 5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole?
The canonical SMILES for 5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole is Cn1nnc(-c2ccc3scc(CBr)c3c2)n1.
What is the InChIKey of 5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole?
The InChIKey is OSWRRULGWZHCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4S/c1-16-14-11(13-15-16)7-2-3-10-9(4-7)8(5-12)6-17-10/h2-4,6H,5H2,1H3.
What are the key properties of 5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole?
5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole has a molecular weight of 309.19 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(bromomethyl)-1-benzothiophen-5-yl]-2-methyltetrazole is sourced from PubChem (CID 19977128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).