1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol

C13H16FN3OS — CID 66052090

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
SMILESCCn1ncnc1CC(O)CSc1ccccc1F
InChIInChI=1S/C13H16FN3OS/c1-2-17-13(15-9-16-17)7-10(18)8-19-12-6-4-3-5-11(12)14/h3-6,9-10,18H,2,7-8H2,1H3
InChIKeyAYVPKWDSQBUXSE-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.13
Rot. Bonds6

About 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol

1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol (PubChem CID 66052090) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
PubChem CID66052090
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
SMILESCCn1ncnc1CC(O)CSc1ccccc1F
InChIInChI=1S/C13H16FN3OS/c1-2-17-13(15-9-16-17)7-10(18)8-19-12-6-4-3-5-11(12)14/h3-6,9-10,18H,2,7-8H2,1H3
InChIKeyAYVPKWDSQBUXSE-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol (CID 66052090) is 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol is CCn1ncnc1CC(O)CSc1ccccc1F.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
The InChIKey is AYVPKWDSQBUXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-2-17-13(15-9-16-17)7-10(18)8-19-12-6-4-3-5-11(12)14/h3-6,9-10,18H,2,7-8H2,1H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol?
1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol has a molecular weight of 281.36 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 66052090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).