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

C9H10BrN3OS — CID 106465679

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-3-ylethanol
SMILESCn1nnc(Br)c1C(O)Cc1ccsc1
InChIInChI=1S/C9H10BrN3OS/c1-13-8(9(10)11-12-13)7(14)4-6-2-3-15-5-6/h2-3,5,7,14H,4H2,1H3
InChIKeyHIIVQBMSBMUKCE-UHFFFAOYSA-N
MW288.17 g/mol
LogP1.92
Rot. Bonds3

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

1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-3-ylethanol (PubChem CID 106465679) has the molecular formula C9H10BrN3OS and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-3-ylethanol.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-3-ylethanol
PubChem CID106465679
Molecular FormulaC9H10BrN3OS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-3-ylethanol
SMILESCn1nnc(Br)c1C(O)Cc1ccsc1
InChIInChI=1S/C9H10BrN3OS/c1-13-8(9(10)11-12-13)7(14)4-6-2-3-15-5-6/h2-3,5,7,14H,4H2,1H3
InChIKeyHIIVQBMSBMUKCE-UHFFFAOYSA-N
XLogP1.92
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-3-ylethanol?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-3-ylethanol (CID 106465679) is 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-3-ylethanol.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-3-ylethanol?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-3-ylethanol is Cn1nnc(Br)c1C(O)Cc1ccsc1.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-3-ylethanol?
The InChIKey is HIIVQBMSBMUKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3OS/c1-13-8(9(10)11-12-13)7(14)4-6-2-3-15-5-6/h2-3,5,7,14H,4H2,1H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-3-ylethanol?
1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-3-ylethanol has a molecular weight of 288.17 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 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-3-ylethanol is sourced from PubChem (CID 106465679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).