1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol

C12H14FN3OS — CID 114213110

IUPAC1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol
SMILESCCn1nncc1C(O)CSc1cccc(F)c1
InChIInChI=1S/C12H14FN3OS/c1-2-16-11(7-14-15-16)12(17)8-18-10-5-3-4-9(13)6-10/h3-7,12,17H,2,8H2,1H3
InChIKeyDIVXZVUFQMUAQU-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.26
Rot. Bonds5

About 1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol

1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol (PubChem CID 114213110) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol.

Molecular Properties

Compound Name1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol
PubChem CID114213110
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol
SMILESCCn1nncc1C(O)CSc1cccc(F)c1
InChIInChI=1S/C12H14FN3OS/c1-2-16-11(7-14-15-16)12(17)8-18-10-5-3-4-9(13)6-10/h3-7,12,17H,2,8H2,1H3
InChIKeyDIVXZVUFQMUAQU-UHFFFAOYSA-N
XLogP2.26
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.26
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 1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol?
The IUPAC name of 1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol (CID 114213110) is 1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol.
What is the SMILES notation for 1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol?
The canonical SMILES for 1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol is CCn1nncc1C(O)CSc1cccc(F)c1.
What is the InChIKey of 1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol?
The InChIKey is DIVXZVUFQMUAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-2-16-11(7-14-15-16)12(17)8-18-10-5-3-4-9(13)6-10/h3-7,12,17H,2,8H2,1H3.
What are the key properties of 1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol?
1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol has a molecular weight of 267.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyltriazol-4-yl)-2-(3-fluorophenyl)sulfanylethanol is sourced from PubChem (CID 114213110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).