N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine

C11H13F3N6S — CID 64578315

IUPACN-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine
SMILESCNCc1csc(N2CCn3c(nnc3C(F)(F)F)C2)n1
InChIInChI=1S/C11H13F3N6S/c1-15-4-7-6-21-10(16-7)19-2-3-20-8(5-19)17-18-9(20)11(12,13)14/h6,15H,2-5H2,1H3
InChIKeyFEXPOTYMZPOEKM-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.49
Rot. Bonds3

About N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine

N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine (PubChem CID 64578315) has the molecular formula C11H13F3N6S and a molecular weight of 318.33 g/mol. Its IUPAC name is N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine
PubChem CID64578315
Molecular FormulaC11H13F3N6S
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC NameN-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine
SMILESCNCc1csc(N2CCn3c(nnc3C(F)(F)F)C2)n1
InChIInChI=1S/C11H13F3N6S/c1-15-4-7-6-21-10(16-7)19-2-3-20-8(5-19)17-18-9(20)11(12,13)14/h6,15H,2-5H2,1H3
InChIKeyFEXPOTYMZPOEKM-UHFFFAOYSA-N
XLogP1.49
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine?
The IUPAC name of N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine (CID 64578315) is N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine is CNCc1csc(N2CCn3c(nnc3C(F)(F)F)C2)n1.
What is the InChIKey of N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine?
The InChIKey is FEXPOTYMZPOEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6S/c1-15-4-7-6-21-10(16-7)19-2-3-20-8(5-19)17-18-9(20)11(12,13)14/h6,15H,2-5H2,1H3.
What are the key properties of N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine?
N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine has a molecular weight of 318.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine is sourced from PubChem (CID 64578315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).