4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol

C8H12F3N3OS — CID 114448646

IUPAC4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
SMILESCC(O)CCN(C)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-5(15)3-4-14(2)7-13-12-6(16-7)8(9,10)11/h5,15H,3-4H2,1-2H3
InChIKeyMCQOZXAJFCJANU-UHFFFAOYSA-N
MW255.26 g/mol
LogP1.76
Rot. Bonds4

About 4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol

4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol (PubChem CID 114448646) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is 4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol.

Molecular Properties

Compound Name4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
PubChem CID114448646
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC Name4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol
SMILESCC(O)CCN(C)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-5(15)3-4-14(2)7-13-12-6(16-7)8(9,10)11/h5,15H,3-4H2,1-2H3
InChIKeyMCQOZXAJFCJANU-UHFFFAOYSA-N
XLogP1.76
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
The IUPAC name of 4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol (CID 114448646) is 4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol.
What is the SMILES notation for 4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
The canonical SMILES for 4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol is CC(O)CCN(C)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
The InChIKey is MCQOZXAJFCJANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-5(15)3-4-14(2)7-13-12-6(16-7)8(9,10)11/h5,15H,3-4H2,1-2H3.
What are the key properties of 4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol?
4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol has a molecular weight of 255.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-ol is sourced from PubChem (CID 114448646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).