2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol

C16H15ClF3N3O2S — CID 69307805

IUPAC2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
SMILESCCC(O)(c1cn(Cc2ccc3c(Cl)c(CO)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C16H15ClF3N3O2S/c1-2-15(25,16(18,19)20)13-7-23(22-21-13)6-9-3-4-10-11(5-9)26-12(8-24)14(10)17/h3-5,7,24-25H,2,6,8H2,1H3
InChIKeyHIQVPMRGVPHLLJ-UHFFFAOYSA-N
MW405.83 g/mol
LogP3.85
Rot. Bonds5

About 2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol

2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol (PubChem CID 69307805) has the molecular formula C16H15ClF3N3O2S and a molecular weight of 405.83 g/mol. Its IUPAC name is 2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
PubChem CID69307805
Molecular FormulaC16H15ClF3N3O2S
Molecular Weight405.83 g/mol
Exact Mass405.05
IUPAC Name2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
SMILESCCC(O)(c1cn(Cc2ccc3c(Cl)c(CO)sc3c2)nn1)C(F)(F)F
InChIInChI=1S/C16H15ClF3N3O2S/c1-2-15(25,16(18,19)20)13-7-23(22-21-13)6-9-3-4-10-11(5-9)26-12(8-24)14(10)17/h3-5,7,24-25H,2,6,8H2,1H3
InChIKeyHIQVPMRGVPHLLJ-UHFFFAOYSA-N
XLogP3.85
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol (CID 69307805) is 2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol is CCC(O)(c1cn(Cc2ccc3c(Cl)c(CO)sc3c2)nn1)C(F)(F)F.
What is the InChIKey of 2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is HIQVPMRGVPHLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2S/c1-2-15(25,16(18,19)20)13-7-23(22-21-13)6-9-3-4-10-11(5-9)26-12(8-24)14(10)17/h3-5,7,24-25H,2,6,8H2,1H3.
What are the key properties of 2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol?
2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 405.83 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 69307805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).