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

C12H12F3N3OS — CID 99698089

IUPAC(1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
SMILESCc1ccc([C@H](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)/t9-/m1/s1
InChIKeyBQSLBGJUYJATHC-SECBINFHSA-N
MW303.31 g/mol
LogP3.01
Rot. Bonds4

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

(1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol (PubChem CID 99698089) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is (1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
PubChem CID99698089
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name(1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol
SMILESCc1ccc([C@H](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)/t9-/m1/s1
InChIKeyBQSLBGJUYJATHC-SECBINFHSA-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

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Related Compounds

1-(5-Cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 45820928
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 45821321
1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 45821425
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 51080309
1-(3,5-Difluorophenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
CID 143107534
1-(3,5-Difluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]butan-2-ol
CID 143107600
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 45821056
1-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 45821058
1-[2-Hydroxy-2-(4-methylphenyl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 45821336
1-(2,4-Dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 46968085
(1R)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 51584973
(1S)-1-(2,4-dimethylphenyl)-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 51584974

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
The IUPAC name of (1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol (CID 99698089) is (1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol.
What is the SMILES notation for (1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
The canonical SMILES for (1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol is Cc1ccc([C@H](O)CNc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of (1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
The InChIKey is BQSLBGJUYJATHC-SECBINFHSA-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)/t9-/m1/s1.
What are the key properties of (1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol?
(1S)-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 (1S)-1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethanol is sourced from PubChem (CID 99698089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).