3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one

C12H13F3N6OS — CID 165126844

IUPAC3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one
SMILESNCc1csc(-c2nc3n(n2)CCN(CC(=O)C(F)(F)F)C3)n1
InChIInChI=1S/C12H13F3N6OS/c13-12(14,15)8(22)4-20-1-2-21-9(5-20)18-10(19-21)11-17-7(3-16)6-23-11/h6H,1-5,16H2
InChIKeyGGCNEHDBODCBHW-UHFFFAOYSA-N
MW346.34 g/mol
LogP0.81
Rot. Bonds4

About 3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one

3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 165126844) has the molecular formula C12H13F3N6OS and a molecular weight of 346.34 g/mol. Its IUPAC name is 3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one
PubChem CID165126844
Molecular FormulaC12H13F3N6OS
Molecular Weight346.34 g/mol
Exact Mass346.08
IUPAC Name3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one
SMILESNCc1csc(-c2nc3n(n2)CCN(CC(=O)C(F)(F)F)C3)n1
InChIInChI=1S/C12H13F3N6OS/c13-12(14,15)8(22)4-20-1-2-21-9(5-20)18-10(19-21)11-17-7(3-16)6-23-11/h6H,1-5,16H2
InChIKeyGGCNEHDBODCBHW-UHFFFAOYSA-N
XLogP0.81
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one with MolForge

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Related Compounds

4-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-2-(trifluoromethyl)-1,3-thiazole
CID 89488477
2-(5-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 140912410
4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-thiazol-2-amine
CID 64576502
(2-amino-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 64576754
[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-thiazol-2-yl]methanamine
CID 64577896
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
[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]methanamine
CID 64578316
1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]ethanone
CID 64578889
1-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-thiazol-4-yl]ethanamine
CID 64579283
N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 138000189
7-Methyl-3-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 138050532
3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 154787731

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one (CID 165126844) is 3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one is NCc1csc(-c2nc3n(n2)CCN(CC(=O)C(F)(F)F)C3)n1.
What is the InChIKey of 3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is GGCNEHDBODCBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6OS/c13-12(14,15)8(22)4-20-1-2-21-9(5-20)18-10(19-21)11-17-7(3-16)6-23-11/h6H,1-5,16H2.
What are the key properties of 3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one?
3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 346.34 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(aminomethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 165126844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).