1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol

C18H20FN3OS — CID 154782174

IUPAC1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol
SMILESCc1cc(F)ccc1[C@H](C)n1cc(CC(C)(O)c2cccs2)nn1
InChIInChI=1S/C18H20FN3OS/c1-12-9-14(19)6-7-16(12)13(2)22-11-15(20-21-22)10-18(3,23)17-5-4-8-24-17/h4-9,11,13,23H,10H2,1-3H3/t13-,18?/m0/s1
InChIKeyXXMGOIZPCCLDJL-FVRDMJKUSA-N
MW345.44 g/mol
LogP3.85
Rot. Bonds5

About 1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol

1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol (PubChem CID 154782174) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol.

Molecular Properties

Compound Name1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol
PubChem CID154782174
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol
SMILESCc1cc(F)ccc1[C@H](C)n1cc(CC(C)(O)c2cccs2)nn1
InChIInChI=1S/C18H20FN3OS/c1-12-9-14(19)6-7-16(12)13(2)22-11-15(20-21-22)10-18(3,23)17-5-4-8-24-17/h4-9,11,13,23H,10H2,1-3H3/t13-,18?/m0/s1
InChIKeyXXMGOIZPCCLDJL-FVRDMJKUSA-N
XLogP3.85
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol?
The IUPAC name of 1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol (CID 154782174) is 1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol.
What is the SMILES notation for 1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol?
The canonical SMILES for 1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol is Cc1cc(F)ccc1[C@H](C)n1cc(CC(C)(O)c2cccs2)nn1.
What is the InChIKey of 1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol?
The InChIKey is XXMGOIZPCCLDJL-FVRDMJKUSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-12-9-14(19)6-7-16(12)13(2)22-11-15(20-21-22)10-18(3,23)17-5-4-8-24-17/h4-9,11,13,23H,10H2,1-3H3/t13-,18?/m0/s1.
What are the key properties of 1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol?
1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol has a molecular weight of 345.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S)-1-(4-fluoro-2-methylphenyl)ethyl]triazol-4-yl]-2-thiophen-2-ylpropan-2-ol is sourced from PubChem (CID 154782174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).