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

C9H14F3N3OS — CID 106158371

IUPAC2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol
SMILESCC(CO)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3OS/c1-6(5-16)3-2-4-13-8-14-7(15-17-8)9(10,11)12/h6,16H,2-5H2,1H3,(H,13,14,15)
InChIKeyZRCMXAYMDOXCSU-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.38
Rot. Bonds6

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

2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol (PubChem CID 106158371) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol
PubChem CID106158371
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol
SMILESCC(CO)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H14F3N3OS/c1-6(5-16)3-2-4-13-8-14-7(15-17-8)9(10,11)12/h6,16H,2-5H2,1H3,(H,13,14,15)
InChIKeyZRCMXAYMDOXCSU-UHFFFAOYSA-N
XLogP2.38
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol?
The IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol (CID 106158371) is 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol.
What is the SMILES notation for 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol?
The canonical SMILES for 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol is CC(CO)CCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol?
The InChIKey is ZRCMXAYMDOXCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-6(5-16)3-2-4-13-8-14-7(15-17-8)9(10,11)12/h6,16H,2-5H2,1H3,(H,13,14,15).
What are the key properties of 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol?
2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol has a molecular weight of 269.29 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentan-1-ol is sourced from PubChem (CID 106158371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).