5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine

C6H8F3N3OS — CID 82957816

IUPAC5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COCCC(F)(F)F)s1
InChIInChI=1S/C6H8F3N3OS/c7-6(8,9)1-2-13-3-4-11-12-5(10)14-4/h1-3H2,(H2,10,12)
InChIKeyZLMRWDXTDOTLFI-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.59
Rot. Bonds4

About 5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine

5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 82957816) has the molecular formula C6H8F3N3OS and a molecular weight of 227.21 g/mol. Its IUPAC name is 5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
PubChem CID82957816
Molecular FormulaC6H8F3N3OS
Molecular Weight227.21 g/mol
Exact Mass227.03
IUPAC Name5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COCCC(F)(F)F)s1
InChIInChI=1S/C6H8F3N3OS/c7-6(8,9)1-2-13-3-4-11-12-5(10)14-4/h1-3H2,(H2,10,12)
InChIKeyZLMRWDXTDOTLFI-UHFFFAOYSA-N
XLogP1.59
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine (CID 82957816) is 5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine is Nc1nnc(COCCC(F)(F)F)s1.
What is the InChIKey of 5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ZLMRWDXTDOTLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3OS/c7-6(8,9)1-2-13-3-4-11-12-5(10)14-4/h1-3H2,(H2,10,12).
What are the key properties of 5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 227.21 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,3-trifluoropropoxymethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 82957816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).