[1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol

C13H14F3N3O3S — CID 129248810

IUPAC[1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1nnc(CO)c1C
InChIInChI=1S/C13H14F3N3O3S/c1-3-23(21,22)12-6-9(13(14,15)16)4-5-11(12)19-8(2)10(7-20)17-18-19/h4-6,20H,3,7H2,1-2H3
InChIKeyXIXPNGJUUPISGV-UHFFFAOYSA-N
MW349.33 g/mol
LogP1.88
Rot. Bonds4

About [1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol

[1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol (PubChem CID 129248810) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is [1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol
PubChem CID129248810
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Name[1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1nnc(CO)c1C
InChIInChI=1S/C13H14F3N3O3S/c1-3-23(21,22)12-6-9(13(14,15)16)4-5-11(12)19-8(2)10(7-20)17-18-19/h4-6,20H,3,7H2,1-2H3
InChIKeyXIXPNGJUUPISGV-UHFFFAOYSA-N
XLogP1.88
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol?
The IUPAC name of [1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol (CID 129248810) is [1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol.
What is the SMILES notation for [1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol?
The canonical SMILES for [1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol is CCS(=O)(=O)c1cc(C(F)(F)F)ccc1-n1nnc(CO)c1C.
What is the InChIKey of [1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol?
The InChIKey is XIXPNGJUUPISGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-3-23(21,22)12-6-9(13(14,15)16)4-5-11(12)19-8(2)10(7-20)17-18-19/h4-6,20H,3,7H2,1-2H3.
What are the key properties of [1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol?
[1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol has a molecular weight of 349.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methanol is sourced from PubChem (CID 129248810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).