2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol

C13H16FN3OS — CID 114686541

IUPAC2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol
SMILESCCCn1nncc1C(O)CSc1cccc(F)c1
InChIInChI=1S/C13H16FN3OS/c1-2-6-17-12(8-15-16-17)13(18)9-19-11-5-3-4-10(14)7-11/h3-5,7-8,13,18H,2,6,9H2,1H3
InChIKeyPVIXIWNWFVSUQB-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.65
Rot. Bonds6

About 2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol

2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol (PubChem CID 114686541) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol.

Molecular Properties

Compound Name2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol
PubChem CID114686541
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol
SMILESCCCn1nncc1C(O)CSc1cccc(F)c1
InChIInChI=1S/C13H16FN3OS/c1-2-6-17-12(8-15-16-17)13(18)9-19-11-5-3-4-10(14)7-11/h3-5,7-8,13,18H,2,6,9H2,1H3
InChIKeyPVIXIWNWFVSUQB-UHFFFAOYSA-N
XLogP2.65
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-(2-Fluorophenyl)sulfanylethyl]triazol-4-yl]methanol
CID 55066799
2-[1-[2-(2-Fluorophenyl)sulfanylethyl]triazol-4-yl]ethanol
CID 55067235
[1-[2-(4-Fluorophenyl)sulfanylethyl]triazol-4-yl]methanol
CID 62400373
[1-[2-[3-(Trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]methanol
CID 62400741
2-[1-[2-(4-Fluorophenyl)sulfanylethyl]triazol-4-yl]ethanol
CID 62402082
2-(2-Fluorophenyl)sulfanyl-1-pyrazin-2-ylethanol
CID 66051518
2-(3-Fluorophenyl)sulfanyl-1-pyrazin-2-ylethanol
CID 66070411
2-(4-Fluorophenyl)sulfanyl-1-pyrazin-2-ylethanol
CID 66072414
1-[1-[2-[3-(Trifluoromethyl)phenyl]sulfanylethyl]triazol-4-yl]ethanol
CID 81436231
1-[1-[2-(2-Fluorophenyl)sulfanylethyl]triazol-4-yl]ethanol
CID 81443814
1-[1-[2-(4-Fluorophenyl)sulfanylethyl]triazol-4-yl]ethanol
CID 81443938
3-[1-[2-(4-Fluorophenyl)sulfanylethyl]triazol-4-yl]propan-1-ol
CID 104093483

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol?
The IUPAC name of 2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol (CID 114686541) is 2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol.
What is the SMILES notation for 2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol?
The canonical SMILES for 2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol is CCCn1nncc1C(O)CSc1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol?
The InChIKey is PVIXIWNWFVSUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-2-6-17-12(8-15-16-17)13(18)9-19-11-5-3-4-10(14)7-11/h3-5,7-8,13,18H,2,6,9H2,1H3.
What are the key properties of 2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol?
2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol has a molecular weight of 281.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanol is sourced from PubChem (CID 114686541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).