N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C8H11F3N4S — CID 107305317

IUPACN-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(NCC2CCCN2)n1
InChIInChI=1S/C8H11F3N4S/c9-8(10,11)6-14-7(16-15-6)13-4-5-2-1-3-12-5/h5,12H,1-4H2,(H,13,14,15)
InChIKeyKVVRRDHMEYFUPW-UHFFFAOYSA-N
MW252.26 g/mol
LogP1.72
Rot. Bonds3

About N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107305317) has the molecular formula C8H11F3N4S and a molecular weight of 252.26 g/mol. Its IUPAC name is N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107305317
Molecular FormulaC8H11F3N4S
Molecular Weight252.26 g/mol
Exact Mass252.07
IUPAC NameN-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(NCC2CCCN2)n1
InChIInChI=1S/C8H11F3N4S/c9-8(10,11)6-14-7(16-15-6)13-4-5-2-1-3-12-5/h5,12H,1-4H2,(H,13,14,15)
InChIKeyKVVRRDHMEYFUPW-UHFFFAOYSA-N
XLogP1.72
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 122149506
N'-cyclopropyl-N'-ethyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 105967748
2-N-cyclopropyl-2-N-methyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,2-diamine
CID 105968559
N'-ethyl-N'-propyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 105969391
N'-butan-2-yl-N'-methyl-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 105970127
N-octan-4-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106026591
1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,4-diamine
CID 106127410
3-ethyl-1-N-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pentane-1,2-diamine
CID 106286922
N'-cyclopentyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304464
5-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304475
3-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304476
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304492

Frequently Asked Questions

What is the IUPAC name of N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107305317) is N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is FC(F)(F)c1nsc(NCC2CCCN2)n1.
What is the InChIKey of N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is KVVRRDHMEYFUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4S/c9-8(10,11)6-14-7(16-15-6)13-4-5-2-1-3-12-5/h5,12H,1-4H2,(H,13,14,15).
What are the key properties of N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 252.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107305317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).