1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone

C9H8BrN3OS — CID 106461519

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone
SMILESCn1nnc(Br)c1C(=O)Cc1cccs1
InChIInChI=1S/C9H8BrN3OS/c1-13-8(9(10)11-12-13)7(14)5-6-3-2-4-15-6/h2-4H,5H2,1H3
InChIKeyWLIJRMWSDDCYTF-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.06
Rot. Bonds3

About 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone

1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone (PubChem CID 106461519) has the molecular formula C9H8BrN3OS and a molecular weight of 286.15 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone
PubChem CID106461519
Molecular FormulaC9H8BrN3OS
Molecular Weight286.15 g/mol
Exact Mass284.96
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone
SMILESCn1nnc(Br)c1C(=O)Cc1cccs1
InChIInChI=1S/C9H8BrN3OS/c1-13-8(9(10)11-12-13)7(14)5-6-3-2-4-15-6/h2-4H,5H2,1H3
InChIKeyWLIJRMWSDDCYTF-UHFFFAOYSA-N
XLogP2.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one
CID 106464403
3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
CID 84795806
2-anilino-1-(5-bromo-3-methyltriazol-4-yl)ethanone
CID 106464076
1-(1,3-dimethylpyrazol-4-yl)-2-thiophen-2-ylethanone
CID 102802696
1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one
CID 106464337
1-(4-methoxy-1-propylpyrazol-5-yl)-2-thiophen-2-ylethanone
CID 114639732
(5-bromo-3-methyltriazol-4-yl)-(2-methylpyrazol-3-yl)methanone
CID 106464340
1-(4-methylfuran-3-yl)-2-thiophen-2-ylethanone
CID 131207475
1-(2,5-dibromothiophen-3-yl)-2-thiophen-2-ylethanone
CID 107962768
1-(4-bromo-2-chlorophenyl)-2-thiophen-2-ylethanone
CID 61055078
1-(6-methyl-2-pyridinyl)-2-thiophen-2-ylethanone
CID 63554522
1-(5-bromo-3-methyltriazol-4-yl)-2-(1-methoxycyclobutyl)ethanone
CID 106464364

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone (CID 106461519) is 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone is Cn1nnc(Br)c1C(=O)Cc1cccs1.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone?
The InChIKey is WLIJRMWSDDCYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3OS/c1-13-8(9(10)11-12-13)7(14)5-6-3-2-4-15-6/h2-4H,5H2,1H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone?
1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone has a molecular weight of 286.15 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 106461519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).