6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol

C11H10FN3OS — CID 56632861

IUPAC6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol
SMILESOC1c2ccc(F)cc2SC1Cn1cncn1
InChIInChI=1S/C11H10FN3OS/c12-7-1-2-8-9(3-7)17-10(11(8)16)4-15-6-13-5-14-15/h1-3,5-6,10-11,16H,4H2
InChIKeyCWHOJUONHFGTQQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.63
Rot. Bonds2

About 6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol

6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol (PubChem CID 56632861) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol.

Molecular Properties

Compound Name6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol
PubChem CID56632861
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol
SMILESOC1c2ccc(F)cc2SC1Cn1cncn1
InChIInChI=1S/C11H10FN3OS/c12-7-1-2-8-9(3-7)17-10(11(8)16)4-15-6-13-5-14-15/h1-3,5-6,10-11,16H,4H2
InChIKeyCWHOJUONHFGTQQ-UHFFFAOYSA-N
XLogP1.63
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol?
The IUPAC name of 6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol (CID 56632861) is 6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol.
What is the SMILES notation for 6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol?
The canonical SMILES for 6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol is OC1c2ccc(F)cc2SC1Cn1cncn1.
What is the InChIKey of 6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol?
The InChIKey is CWHOJUONHFGTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3OS/c12-7-1-2-8-9(3-7)17-10(11(8)16)4-15-6-13-5-14-15/h1-3,5-6,10-11,16H,4H2.
What are the key properties of 6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol?
6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol has a molecular weight of 251.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(1,2,4-triazol-1-ylmethyl)-2,3-dihydro-1-benzothiophen-3-ol is sourced from PubChem (CID 56632861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).