3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine

C9H7F3N4S — CID 107304605

IUPAC3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C9H7F3N4S/c10-9(11,12)7-15-8(17-16-7)14-6-3-1-2-5(13)4-6/h1-4H,13H2,(H,14,15,16)
InChIKeyHCBZDTVOSOACKB-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.88
Rot. Bonds2

About 3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine

3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine (PubChem CID 107304605) has the molecular formula C9H7F3N4S and a molecular weight of 260.24 g/mol. Its IUPAC name is 3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine
PubChem CID107304605
Molecular FormulaC9H7F3N4S
Molecular Weight260.24 g/mol
Exact Mass260.03
IUPAC Name3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C9H7F3N4S/c10-9(11,12)7-15-8(17-16-7)14-6-3-1-2-5(13)4-6/h1-4H,13H2,(H,14,15,16)
InChIKeyHCBZDTVOSOACKB-UHFFFAOYSA-N
XLogP2.88
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine with MolForge

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

Launch Full Analysis

Related Compounds

3-N-(thiatriazol-5-yl)benzene-1,3-diamine
CID 117044448
N-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 90133926
3-N-(4-bromo-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 79398738
3-ethyl-N-[3-(2,2,2-trifluoroethyl)phenyl]-1,2,4-thiadiazol-5-amine
CID 133427870
3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine
CID 43245746
2-N-(3-chlorophenyl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
CID 4688948
1-(4-aminophenyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305563
N-[3-(aminomethyl)phenyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 65277944
3-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82057620
3-tert-butyl-N-[3-(triazol-1-yl)phenyl]-1,2,4-thiadiazol-5-amine
CID 133494879
N-[(2,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304955
3-N-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]benzene-1,3-diamine
CID 144945750

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine (CID 107304605) is 3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine is Nc1cccc(Nc2nc(C(F)(F)F)ns2)c1.
What is the InChIKey of 3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine?
The InChIKey is HCBZDTVOSOACKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4S/c10-9(11,12)7-15-8(17-16-7)14-6-3-1-2-5(13)4-6/h1-4H,13H2,(H,14,15,16).
What are the key properties of 3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine?
3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine has a molecular weight of 260.24 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]benzene-1,3-diamine is sourced from PubChem (CID 107304605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).