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

C9H9F3N4S2 — CID 107304986

IUPACN-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCc1csc(C(C)Nc2nc(C(F)(F)F)ns2)n1
InChIInChI=1S/C9H9F3N4S2/c1-4-3-17-6(13-4)5(2)14-8-15-7(16-18-8)9(10,11)12/h3,5H,1-2H3,(H,14,15,16)
InChIKeyYNIBTGHOTAHYNL-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.49
Rot. Bonds3

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

N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107304986) has the molecular formula C9H9F3N4S2 and a molecular weight of 294.33 g/mol. Its IUPAC name is N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107304986
Molecular FormulaC9H9F3N4S2
Molecular Weight294.33 g/mol
Exact Mass294.02
IUPAC NameN-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCc1csc(C(C)Nc2nc(C(F)(F)F)ns2)n1
InChIInChI=1S/C9H9F3N4S2/c1-4-3-17-6(13-4)5(2)14-8-15-7(16-18-8)9(10,11)12/h3,5H,1-2H3,(H,14,15,16)
InChIKeyYNIBTGHOTAHYNL-UHFFFAOYSA-N
XLogP3.49
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107304986) is N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is Cc1csc(C(C)Nc2nc(C(F)(F)F)ns2)n1.
What is the InChIKey of N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is YNIBTGHOTAHYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4S2/c1-4-3-17-6(13-4)5(2)14-8-15-7(16-18-8)9(10,11)12/h3,5H,1-2H3,(H,14,15,16).
What are the key properties of N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 294.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107304986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).