4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid

C16H19F3N3O3S+ — CID 161236087

IUPAC4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)CC[n+]1ccc(-c2nc(C(C)C)cs2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N3OS.C2HF3O2/c1-10(2)13-9-19-14(16-13)12-5-7-17(15-8-12)6-4-11(3)18;3-2(4,5)1(6)7/h5,7-10H,4,6H2,1-3H3;(H,6,7)/q+1;
InChIKeyQTXOTPRZKHECOD-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.23
Rot. Bonds5

About 4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid

4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 161236087) has the molecular formula C16H19F3N3O3S+ and a molecular weight of 390.41 g/mol. Its IUPAC name is 4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid
PubChem CID161236087
Molecular FormulaC16H19F3N3O3S+
Molecular Weight390.41 g/mol
Exact Mass390.11
IUPAC Name4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)CC[n+]1ccc(-c2nc(C(C)C)cs2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N3OS.C2HF3O2/c1-10(2)13-9-19-14(16-13)12-5-7-17(15-8-12)6-4-11(3)18;3-2(4,5)1(6)7/h5,7-10H,4,6H2,1-3H3;(H,6,7)/q+1;
InChIKeyQTXOTPRZKHECOD-UHFFFAOYSA-N
XLogP3.23
TPSA84.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid (CID 161236087) is 4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid is CC(=O)CC[n+]1ccc(-c2nc(C(C)C)cs2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is QTXOTPRZKHECOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N3OS.C2HF3O2/c1-10(2)13-9-19-14(16-13)12-5-7-17(15-8-12)6-4-11(3)18;3-2(4,5)1(6)7/h5,7-10H,4,6H2,1-3H3;(H,6,7)/q+1;.
What are the key properties of 4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid?
4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 390.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-propan-2-yl-1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]butan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161236087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).