3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

C12H12F3N4O4S+ — CID 160864555

IUPAC3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nnc(-c2cc[n+](CCC(=O)O)nc2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10N4O2S.C2HF3O2/c1-7-12-13-10(17-7)8-2-4-14(11-6-8)5-3-9(15)16;3-2(4,5)1(6)7/h2,4,6H,3,5H2,1H3;(H,6,7)/p+1
InChIKeyUVRAJRDSVDVDSW-UHFFFAOYSA-O
MW365.31 g/mol
LogP1.30
Rot. Bonds4

About 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 160864555) has the molecular formula C12H12F3N4O4S+ and a molecular weight of 365.31 g/mol. Its IUPAC name is 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID160864555
Molecular FormulaC12H12F3N4O4S+
Molecular Weight365.31 g/mol
Exact Mass365.05
IUPAC Name3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1nnc(-c2cc[n+](CCC(=O)O)nc2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10N4O2S.C2HF3O2/c1-7-12-13-10(17-7)8-2-4-14(11-6-8)5-3-9(15)16;3-2(4,5)1(6)7/h2,4,6H,3,5H2,1H3;(H,6,7)/p+1
InChIKeyUVRAJRDSVDVDSW-UHFFFAOYSA-O
XLogP1.30
TPSA117.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163979623
3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139555007
3-[4-(1,2-oxazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 159463538
2,2,2-trifluoroacetate;3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridazin-1-ium-1-yl]propanoic acid
CID 159289886
3-(4-pyrazin-2-ylpyridazin-1-ium-1-yl)propanoic acid;2,2,2-trifluoroacetate
CID 137499781
3-[4-(thiadiazol-5-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139554984
3-[4-(1-methylimidazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139534025
3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 154673322
3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 162334019
3-[4-(cyclopentylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163824841
2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate
CID 164961157
2,2,2-trifluoroacetate;3-[4-[2-(trifluoromethyl)-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
CID 161344634

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 160864555) is 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is Cc1nnc(-c2cc[n+](CCC(=O)O)nc2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UVRAJRDSVDVDSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N4O2S.C2HF3O2/c1-7-12-13-10(17-7)8-2-4-14(11-6-8)5-3-9(15)16;3-2(4,5)1(6)7/h2,4,6H,3,5H2,1H3;(H,6,7)/p+1.
What are the key properties of 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 365.31 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160864555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).