N-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine

C16H14F3N5O2S — CID 91518151

IUPACN-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine
SMILESCCCn1cc(-c2nsc(Nc3ccc4c(c3)OCO4)n2)c(C(F)(F)F)n1
InChIInChI=1S/C16H14F3N5O2S/c1-2-5-24-7-10(13(22-24)16(17,18)19)14-21-15(27-23-14)20-9-3-4-11-12(6-9)26-8-25-11/h3-4,6-7H,2,5,8H2,1H3,(H,20,21,23)
InChIKeyMHIDSGPCTSEZKO-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.30
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine

N-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine (PubChem CID 91518151) has the molecular formula C16H14F3N5O2S and a molecular weight of 397.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine
PubChem CID91518151
Molecular FormulaC16H14F3N5O2S
Molecular Weight397.38 g/mol
Exact Mass397.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine
SMILESCCCn1cc(-c2nsc(Nc3ccc4c(c3)OCO4)n2)c(C(F)(F)F)n1
InChIInChI=1S/C16H14F3N5O2S/c1-2-5-24-7-10(13(22-24)16(17,18)19)14-21-15(27-23-14)20-9-3-4-11-12(6-9)26-8-25-11/h3-4,6-7H,2,5,8H2,1H3,(H,20,21,23)
InChIKeyMHIDSGPCTSEZKO-UHFFFAOYSA-N
XLogP4.30
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-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-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine (CID 91518151) is N-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine is CCCn1cc(-c2nsc(Nc3ccc4c(c3)OCO4)n2)c(C(F)(F)F)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine?
The InChIKey is MHIDSGPCTSEZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2S/c1-2-5-24-7-10(13(22-24)16(17,18)19)14-21-15(27-23-14)20-9-3-4-11-12(6-9)26-8-25-11/h3-4,6-7H,2,5,8H2,1H3,(H,20,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine?
N-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine has a molecular weight of 397.38 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 91518151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).