7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid

C15H16F3N5O3S2 — CID 166266951

IUPAC7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCSc1n[nH]c(=O)c2cc(-c3cccs3)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N5OS2.C2HF3O2/c1-17(2)5-7-21-13-15-14-12(19)10-8-9(16-18(10)13)11-4-3-6-20-11;3-2(4,5)1(6)7/h3-4,6,8H,5,7H2,1-2H3,(H,14,19);(H,6,7)
InChIKeyMZHHZNUGMAPUIA-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.43
Rot. Bonds5

About 7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid

7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 166266951) has the molecular formula C15H16F3N5O3S2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid
PubChem CID166266951
Molecular FormulaC15H16F3N5O3S2
Molecular Weight435.45 g/mol
Exact Mass435.06
IUPAC Name7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCSc1n[nH]c(=O)c2cc(-c3cccs3)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N5OS2.C2HF3O2/c1-17(2)5-7-21-13-15-14-12(19)10-8-9(16-18(10)13)11-4-3-6-20-11;3-2(4,5)1(6)7/h3-4,6,8H,5,7H2,1-2H3,(H,14,19);(H,6,7)
InChIKeyMZHHZNUGMAPUIA-UHFFFAOYSA-N
XLogP2.43
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid (CID 166266951) is 7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid is CN(C)CCSc1n[nH]c(=O)c2cc(-c3cccs3)nn12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is MZHHZNUGMAPUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS2.C2HF3O2/c1-17(2)5-7-21-13-15-14-12(19)10-8-9(16-18(10)13)11-4-3-6-20-11;3-2(4,5)1(6)7/h3-4,6,8H,5,7H2,1-2H3,(H,14,19);(H,6,7).
What are the key properties of 7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid?
7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 435.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(dimethylamino)ethylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166266951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).