N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C8H8F3N3S — CID 114449697

IUPACN-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC#CC(C)(C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3N3S/c1-4-7(2,3)12-6-14-13-5(15-6)8(9,10)11/h1H,2-3H3,(H,12,14)
InChIKeyFTWKYJFDVCIXNQ-UHFFFAOYSA-N
MW235.23 g/mol
LogP2.38
Rot. Bonds2

About N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114449697) has the molecular formula C8H8F3N3S and a molecular weight of 235.23 g/mol. Its IUPAC name is N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114449697
Molecular FormulaC8H8F3N3S
Molecular Weight235.23 g/mol
Exact Mass235.04
IUPAC NameN-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESC#CC(C)(C)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H8F3N3S/c1-4-7(2,3)12-6-14-13-5(15-6)8(9,10)11/h1H,2-3H3,(H,12,14)
InChIKeyFTWKYJFDVCIXNQ-UHFFFAOYSA-N
XLogP2.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-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

Related Compounds

1,3,4-Thiadiazol-2-amine, 5-trifluoromethyl-N-(1,1-dimethylethyl)-
CID 545453
N-pent-4-ynyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104924509
5-methyl-N-[1-(trifluoromethyl)cyclopropyl]-1,3,4-thiadiazol-2-amine
CID 106214902
N-pent-1-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106231290
N-hex-1-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106231652
N-(3-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106329757
N-hex-5-yn-3-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448628
N-pent-4-yn-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448669
N-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449767
N-(2-methylpentan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449768
N-(1-methylcyclopropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449771
N-(1-methylcyclobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114449772

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114449697) is N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is C#CC(C)(C)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is FTWKYJFDVCIXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3S/c1-4-7(2,3)12-6-14-13-5(15-6)8(9,10)11/h1H,2-3H3,(H,12,14).
What are the key properties of N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 235.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-3-yn-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114449697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).