(5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone

C12H7BrFN3OS — CID 106464325

IUPAC(5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone
SMILESCn1nnc(Br)c1C(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H7BrFN3OS/c1-17-10(12(13)15-16-17)11(18)9-4-6-2-3-7(14)5-8(6)19-9/h2-5H,1H3
InChIKeyGIGOGMXRZRMONY-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.16
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone

(5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone (PubChem CID 106464325) has the molecular formula C12H7BrFN3OS and a molecular weight of 340.18 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone
PubChem CID106464325
Molecular FormulaC12H7BrFN3OS
Molecular Weight340.18 g/mol
Exact Mass338.95
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone
SMILESCn1nnc(Br)c1C(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H7BrFN3OS/c1-17-10(12(13)15-16-17)11(18)9-4-6-2-3-7(14)5-8(6)19-9/h2-5H,1H3
InChIKeyGIGOGMXRZRMONY-UHFFFAOYSA-N
XLogP3.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone (CID 106464325) is (5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone is Cn1nnc(Br)c1C(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone?
The InChIKey is GIGOGMXRZRMONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFN3OS/c1-17-10(12(13)15-16-17)11(18)9-4-6-2-3-7(14)5-8(6)19-9/h2-5H,1H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone?
(5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone has a molecular weight of 340.18 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 106464325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).