N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine

C9H14F3N3OS — CID 80613633

IUPACN-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COC(C)C(F)(F)F)s1
InChIInChI=1S/C9H14F3N3OS/c1-3-4-13-8-15-14-7(17-8)5-16-6(2)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyXIYGGPIPJGOMDF-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.83
Rot. Bonds6

About N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine

N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 80613633) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine
PubChem CID80613633
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC NameN-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COC(C)C(F)(F)F)s1
InChIInChI=1S/C9H14F3N3OS/c1-3-4-13-8-15-14-7(17-8)5-16-6(2)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyXIYGGPIPJGOMDF-UHFFFAOYSA-N
XLogP2.83
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-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 N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine (CID 80613633) is N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine is CCCNc1nnc(COC(C)C(F)(F)F)s1.
What is the InChIKey of N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is XIYGGPIPJGOMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-3-4-13-8-15-14-7(17-8)5-16-6(2)9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15).
What are the key properties of N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine?
N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 269.29 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80613633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).