3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine

C12H16F3N5S — CID 133495057

IUPAC3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCn1cc(CNc2nc(C(C)(C)C)ns2)c(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N5S/c1-11(2,3)9-17-10(21-19-9)16-5-7-6-20(4)18-8(7)12(13,14)15/h6H,5H2,1-4H3,(H,16,17,19)
InChIKeyLPFANSKYWXHDTJ-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.20
Rot. Bonds3

About 3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 133495057) has the molecular formula C12H16F3N5S and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID133495057
Molecular FormulaC12H16F3N5S
Molecular Weight319.36 g/mol
Exact Mass319.11
IUPAC Name3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCn1cc(CNc2nc(C(C)(C)C)ns2)c(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N5S/c1-11(2,3)9-17-10(21-19-9)16-5-7-6-20(4)18-8(7)12(13,14)15/h6H,5H2,1-4H3,(H,16,17,19)
InChIKeyLPFANSKYWXHDTJ-UHFFFAOYSA-N
XLogP3.20
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-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

Related Compounds

3-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 112670593
1,4-dimethyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-3-amine;hydrochloride
CID 126965310
3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65270918
3-methoxy-1-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrazol-4-amine
CID 122167934
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazol-2-amine
CID 83088560
3-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 104952653
N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304994
N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305049
3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine
CID 114700767
N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-propan-2-ylpyrazol-3-amine
CID 122167928
N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
CID 65274045
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304769

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine (CID 133495057) is 3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine is Cn1cc(CNc2nc(C(C)(C)C)ns2)c(C(F)(F)F)n1.
What is the InChIKey of 3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is LPFANSKYWXHDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5S/c1-11(2,3)9-17-10(21-19-9)16-5-7-6-20(4)18-8(7)12(13,14)15/h6H,5H2,1-4H3,(H,16,17,19).
What are the key properties of 3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 319.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133495057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).