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

C9H14F3N3OS — CID 114153551

IUPAC3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol
SMILESCCC(C)(CCO)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H14F3N3OS/c1-3-8(2,4-5-16)13-7-15-14-6(17-7)9(10,11)12/h16H,3-5H2,1-2H3,(H,13,15)
InChIKeyJTMAIVYUKDBYLP-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.52
Rot. Bonds5

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

3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol (PubChem CID 114153551) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol
PubChem CID114153551
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol
SMILESCCC(C)(CCO)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H14F3N3OS/c1-3-8(2,4-5-16)13-7-15-14-6(17-7)9(10,11)12/h16H,3-5H2,1-2H3,(H,13,15)
InChIKeyJTMAIVYUKDBYLP-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol?
The IUPAC name of 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol (CID 114153551) is 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol.
What is the SMILES notation for 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol?
The canonical SMILES for 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol is CCC(C)(CCO)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol?
The InChIKey is JTMAIVYUKDBYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-3-8(2,4-5-16)13-7-15-14-6(17-7)9(10,11)12/h16H,3-5H2,1-2H3,(H,13,15).
What are the key properties of 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol?
3-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 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol is sourced from PubChem (CID 114153551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).