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

C9H13F3N4S — CID 114449641

IUPACN-[(1-methylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCN1CCC(CNc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C9H13F3N4S/c1-16-3-2-6(5-16)4-13-8-15-14-7(17-8)9(10,11)12/h6H,2-5H2,1H3,(H,13,15)
InChIKeyCHZQIAMHAKNGLZ-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.92
Rot. Bonds3

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

N-[(1-methylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114449641) has the molecular formula C9H13F3N4S and a molecular weight of 266.29 g/mol. Its IUPAC name is N-[(1-methylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(1-methylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114449641
Molecular FormulaC9H13F3N4S
Molecular Weight266.29 g/mol
Exact Mass266.08
IUPAC NameN-[(1-methylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCN1CCC(CNc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C9H13F3N4S/c1-16-3-2-6(5-16)4-13-8-15-14-7(17-8)9(10,11)12/h6H,2-5H2,1H3,(H,13,15)
InChIKeyCHZQIAMHAKNGLZ-UHFFFAOYSA-N
XLogP1.92
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-N-[[(3R)-1-propylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 97119104
N-(3-methylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 89630345
N-[[(2R)-3,3-difluoro-1-methylpyrrolidin-2-yl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 166810497
2-(2,7-Diazaspiro[3.4]octan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 168209541
5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 65209098
5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607000
N-ethyl-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]-1,3,4-thiadiazol-2-amine
CID 80608249
4-Methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-amine
CID 103577437
5-bromo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 103749810
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104973071
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104973473
[3-Methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]methanamine
CID 105554565

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(1-methylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114449641) is N-[(1-methylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(1-methylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(1-methylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CN1CCC(CNc2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of N-[(1-methylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is CHZQIAMHAKNGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4S/c1-16-3-2-6(5-16)4-13-8-15-14-7(17-8)9(10,11)12/h6H,2-5H2,1H3,(H,13,15).
What are the key properties of N-[(1-methylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(1-methylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 266.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrolidin-3-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114449641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).