N-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine

C13H14F3N3OS — CID 62195805

IUPACN-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine
SMILESCCCNc1snnc1COc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3N3OS/c1-2-7-17-12-10(18-19-21-12)8-20-11-6-4-3-5-9(11)13(14,15)16/h3-6,17H,2,7-8H2,1H3
InChIKeyZQBSWBBEGYDJAA-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.96
Rot. Bonds6

About N-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine

N-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine (PubChem CID 62195805) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is N-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine.

Molecular Properties

Compound NameN-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine
PubChem CID62195805
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC NameN-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine
SMILESCCCNc1snnc1COc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3N3OS/c1-2-7-17-12-10(18-19-21-12)8-20-11-6-4-3-5-9(11)13(14,15)16/h3-6,17H,2,7-8H2,1H3
InChIKeyZQBSWBBEGYDJAA-UHFFFAOYSA-N
XLogP3.96
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine?
The IUPAC name of N-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine (CID 62195805) is N-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine.
What is the SMILES notation for N-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine?
The canonical SMILES for N-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine is CCCNc1snnc1COc1ccccc1C(F)(F)F.
What is the InChIKey of N-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine?
The InChIKey is ZQBSWBBEGYDJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-2-7-17-12-10(18-19-21-12)8-20-11-6-4-3-5-9(11)13(14,15)16/h3-6,17H,2,7-8H2,1H3.
What are the key properties of N-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine?
N-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine has a molecular weight of 317.34 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-[[2-(trifluoromethyl)phenoxy]methyl]thiadiazol-5-amine is sourced from PubChem (CID 62195805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).