thiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid

C14H13F3N8O3S2 — CID 155869794

IUPACthiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1csnn1)N1CCn2c(CNc3nccs3)nnc2C1
InChIInChI=1S/C12H12N8OS2.C2HF3O2/c21-11(8-7-23-18-15-8)19-2-3-20-9(16-17-10(20)6-19)5-14-12-13-1-4-22-12;3-2(4,5)1(6)7/h1,4,7H,2-3,5-6H2,(H,13,14);(H,6,7)
InChIKeyLNJSNAYVXKPNFZ-UHFFFAOYSA-N
MW462.44 g/mol
LogP1.49
Rot. Bonds4

About thiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid

thiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155869794) has the molecular formula C14H13F3N8O3S2 and a molecular weight of 462.44 g/mol. Its IUPAC name is thiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namethiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155869794
Molecular FormulaC14H13F3N8O3S2
Molecular Weight462.44 g/mol
Exact Mass462.05
IUPAC Namethiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1csnn1)N1CCn2c(CNc3nccs3)nnc2C1
InChIInChI=1S/C12H12N8OS2.C2HF3O2/c21-11(8-7-23-18-15-8)19-2-3-20-9(16-17-10(20)6-19)5-14-12-13-1-4-22-12;3-2(4,5)1(6)7/h1,4,7H,2-3,5-6H2,(H,13,14);(H,6,7)
InChIKeyLNJSNAYVXKPNFZ-UHFFFAOYSA-N
XLogP1.49
TPSA139.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze thiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2-methyl-1,3-thiazol-4-yl)-[3-[(pyridin-3-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 131696575
2,2-dimethyl-1-[4-(thiadiazole-4-carbonyl)piperazin-1-yl]propan-1-one
CID 154781945
(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-pyridin-2-ylmethanone
CID 134793170
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiadiazole-4-carboxamide
CID 60557232
(1-methyl-1,2,4-triazol-3-yl)-[3-[(pyridin-3-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 131691086
1H-pyrazol-5-yl-[3-[(pyridin-3-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 131696690
[4-(2-hydroxyethyl)piperazin-1-yl]-(thiadiazol-4-yl)methanone
CID 61067356
(4-propan-2-ylpiperazin-1-yl)-(thiadiazol-4-yl)methanone
CID 166703611
2-hydroxy-3-(1,3-thiazol-2-ylamino)propanamide
CID 106170836
[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(thiadiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844290
(2,2,2-trifluoroacetyl) 3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 134264380
piperazin-1-yl(1,3-thiazol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 66771808

Frequently Asked Questions

What is the IUPAC name of thiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of thiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 155869794) is thiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for thiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for thiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1csnn1)N1CCn2c(CNc3nccs3)nnc2C1.
What is the InChIKey of thiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LNJSNAYVXKPNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N8OS2.C2HF3O2/c21-11(8-7-23-18-15-8)19-2-3-20-9(16-17-10(20)6-19)5-14-12-13-1-4-22-12;3-2(4,5)1(6)7/h1,4,7H,2-3,5-6H2,(H,13,14);(H,6,7).
What are the key properties of thiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid?
thiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.44 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for thiadiazol-4-yl-[3-[(1,3-thiazol-2-ylamino)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).