1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol

C12H10BrN3OS — CID 106461193

IUPAC1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol
SMILESCn1nnc(Br)c1C(O)c1csc2ccccc12
InChIInChI=1S/C12H10BrN3OS/c1-16-10(12(13)14-15-16)11(17)8-6-18-9-5-3-2-4-7(8)9/h2-6,11,17H,1H3
InChIKeyKMQJILHQVSJHFM-UHFFFAOYSA-N
MW324.20 g/mol
LogP2.87
Rot. Bonds2

About 1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol

1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol (PubChem CID 106461193) has the molecular formula C12H10BrN3OS and a molecular weight of 324.20 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol
PubChem CID106461193
Molecular FormulaC12H10BrN3OS
Molecular Weight324.20 g/mol
Exact Mass322.97
IUPAC Name1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol
SMILESCn1nnc(Br)c1C(O)c1csc2ccccc12
InChIInChI=1S/C12H10BrN3OS/c1-16-10(12(13)14-15-16)11(17)8-6-18-9-5-3-2-4-7(8)9/h2-6,11,17H,1H3
InChIKeyKMQJILHQVSJHFM-UHFFFAOYSA-N
XLogP2.87
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-Fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol
CID 105127065
(5-Bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 106465419
(5-Bromo-3-methyltriazol-4-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol
CID 106465440
(5-Fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanol
CID 113683993
(6-Fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol
CID 115834053
(6-Fluoro-1-benzothiophen-2-yl)-(3-methyltriazol-4-yl)methanol
CID 115835976
1-(5-Bromo-3-methyltriazol-4-yl)-1-thiophen-2-ylethanol
CID 106461100
(5-Bromo-3-methyltriazol-4-yl)-thiophen-3-ylmethanol
CID 106461139
(5-Bromo-3-methyltriazol-4-yl)-thiophen-2-ylmethanol
CID 106461147
(5-Bromo-3-methyltriazol-4-yl)-(3-methylthiophen-2-yl)methanol
CID 106461166
(5-Bromo-3-methyltriazol-4-yl)-(5-methylthiophen-2-yl)methanol
CID 106461173
(5-Bromo-3-methyltriazol-4-yl)-(5-ethylthiophen-2-yl)methanol
CID 106461206

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol?
The IUPAC name of 1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol (CID 106461193) is 1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol.
What is the SMILES notation for 1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol?
The canonical SMILES for 1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol is Cn1nnc(Br)c1C(O)c1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol?
The InChIKey is KMQJILHQVSJHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS/c1-16-10(12(13)14-15-16)11(17)8-6-18-9-5-3-2-4-7(8)9/h2-6,11,17H,1H3.
What are the key properties of 1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol?
1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol has a molecular weight of 324.20 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-(5-bromo-3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 106461193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).