(5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol

C14H14FN3OS — CID 105127065

IUPAC(5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol
SMILESCCCn1nncc1C(O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C14H14FN3OS/c1-2-5-18-11(8-16-17-18)14(19)13-7-9-6-10(15)3-4-12(9)20-13/h3-4,6-8,14,19H,2,5H2,1H3
InChIKeyQKMXMEVVGCBRRS-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.12
Rot. Bonds4

About (5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol

(5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol (PubChem CID 105127065) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is (5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol
PubChem CID105127065
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name(5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol
SMILESCCCn1nncc1C(O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C14H14FN3OS/c1-2-5-18-11(8-16-17-18)14(19)13-7-9-6-10(15)3-4-12(9)20-13/h3-4,6-8,14,19H,2,5H2,1H3
InChIKeyQKMXMEVVGCBRRS-UHFFFAOYSA-N
XLogP3.12
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1-trifluoro-2-(1-((2-(1-hydroxyethyl)-3-phenylbenzo[b]thiophen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)butan-2-ol
CID 16068121
1,1,1-trifluoro-2-(1-((2-(hydroxymethyl)-3-phenylbenzo[b]thiophen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)butan-2-ol
CID 16068233
1,1,1-trifluoro-2-(1-((2-(2-hydroxypropan-2-yl)-3-phenylbenzo[b]thiophen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)butan-2-ol
CID 16068234
2-[1-[[3-Chloro-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]-1,1,1-trifluorobutan-2-ol
CID 69307805
1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(hydroxymethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
CID 143404720
1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(1-hydroxyethyl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
CID 143404726
1,1,1-trifluoro-2-[1-[[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-(2-hydroxypropan-2-yl)-1-benzothiophen-6-yl]methyl]triazol-4-yl]butan-2-ol
CID 143404732
(5-Fluoro-1-benzothiophen-2-yl)-(1-methylpyrazol-3-yl)methanol
CID 103138856
(5-Fluoro-1-benzothiophen-2-yl)-(2-propylpyrazol-3-yl)methanol
CID 105098016
(2-Ethylpyrazol-3-yl)-(5-fluoro-1-benzothiophen-2-yl)methanol
CID 105098161
(5-Fluoro-1-benzothiophen-2-yl)-pyrazin-2-ylmethanol
CID 105099165
(5-Bromo-3-methyltriazol-4-yl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 106465419

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol?
The IUPAC name of (5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol (CID 105127065) is (5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol.
What is the SMILES notation for (5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol?
The canonical SMILES for (5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol is CCCn1nncc1C(O)c1cc2cc(F)ccc2s1.
What is the InChIKey of (5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol?
The InChIKey is QKMXMEVVGCBRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS/c1-2-5-18-11(8-16-17-18)14(19)13-7-9-6-10(15)3-4-12(9)20-13/h3-4,6-8,14,19H,2,5H2,1H3.
What are the key properties of (5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol?
(5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol has a molecular weight of 291.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1-benzothiophen-2-yl)-(3-propyltriazol-4-yl)methanol is sourced from PubChem (CID 105127065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).