1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol

C12H12F3N3OS — CID 86799524

IUPAC1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
SMILESCc1ccc(C(O)CNc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C12H12F3N3OS/c1-7-2-4-8(5-3-7)9(19)6-16-11-18-17-10(20-11)12(13,14)15/h2-5,9,19H,6H2,1H3,(H,16,18)
InChIKeyBQSLBGJUYJATHC-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.01
Rot. Bonds4

About 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol

1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol (PubChem CID 86799524) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
PubChem CID86799524
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
SMILESCc1ccc(C(O)CNc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C12H12F3N3OS/c1-7-2-4-8(5-3-7)9(19)6-16-11-18-17-10(20-11)12(13,14)15/h2-5,9,19H,6H2,1H3,(H,16,18)
InChIKeyBQSLBGJUYJATHC-UHFFFAOYSA-N
XLogP3.01
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
The IUPAC name of 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol (CID 86799524) is 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
The canonical SMILES for 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol is Cc1ccc(C(O)CNc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
The InChIKey is BQSLBGJUYJATHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c1-7-2-4-8(5-3-7)9(19)6-16-11-18-17-10(20-11)12(13,14)15/h2-5,9,19H,6H2,1H3,(H,16,18).
What are the key properties of 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol has a molecular weight of 303.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol is sourced from PubChem (CID 86799524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).