N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine

C10H14F3N5S — CID 114352901

IUPACN-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine
SMILESCC(C)NCCCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C10H14F3N5S/c1-6(2)14-5-3-4-7-17-18-8(10(11,12)13)15-16-9(18)19-7/h6,14H,3-5H2,1-2H3
InChIKeyPKGBJTVNZOORHK-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.14
Rot. Bonds5

About N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine

N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine (PubChem CID 114352901) has the molecular formula C10H14F3N5S and a molecular weight of 293.32 g/mol. Its IUPAC name is N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine.

Molecular Properties

Compound NameN-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine
PubChem CID114352901
Molecular FormulaC10H14F3N5S
Molecular Weight293.32 g/mol
Exact Mass293.09
IUPAC NameN-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine
SMILESCC(C)NCCCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C10H14F3N5S/c1-6(2)14-5-3-4-7-17-18-8(10(11,12)13)15-16-9(18)19-7/h6,14H,3-5H2,1-2H3
InChIKeyPKGBJTVNZOORHK-UHFFFAOYSA-N
XLogP2.14
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-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-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine?
The IUPAC name of N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine (CID 114352901) is N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine.
What is the SMILES notation for N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine?
The canonical SMILES for N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine is CC(C)NCCCc1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine?
The InChIKey is PKGBJTVNZOORHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5S/c1-6(2)14-5-3-4-7-17-18-8(10(11,12)13)15-16-9(18)19-7/h6,14H,3-5H2,1-2H3.
What are the key properties of N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine?
N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine has a molecular weight of 293.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine is sourced from PubChem (CID 114352901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).