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

C9H14F3N3OS — CID 104924469

IUPAC4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol
SMILESCC(C)C(CCO)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H14F3N3OS/c1-5(2)6(3-4-16)13-8-15-14-7(17-8)9(10,11)12/h5-6,16H,3-4H2,1-2H3,(H,13,15)
InChIKeyIYIXUGDTOZWKIW-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.38
Rot. Bonds5

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

4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol (PubChem CID 104924469) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol
PubChem CID104924469
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol
SMILESCC(C)C(CCO)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H14F3N3OS/c1-5(2)6(3-4-16)13-8-15-14-7(17-8)9(10,11)12/h5-6,16H,3-4H2,1-2H3,(H,13,15)
InChIKeyIYIXUGDTOZWKIW-UHFFFAOYSA-N
XLogP2.38
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol?
The IUPAC name of 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol (CID 104924469) is 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol.
What is the SMILES notation for 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol?
The canonical SMILES for 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol is CC(C)C(CCO)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol?
The InChIKey is IYIXUGDTOZWKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-5(2)6(3-4-16)13-8-15-14-7(17-8)9(10,11)12/h5-6,16H,3-4H2,1-2H3,(H,13,15).
What are the key properties of 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol?
4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol has a molecular weight of 269.29 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol is sourced from PubChem (CID 104924469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).