3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid

C10H12N5O2+ — CID 139555040

IUPAC3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCn1cnnc1-c1cc[n+](CCC(=O)O)nc1
InChIInChI=1S/C10H11N5O2/c1-14-7-11-13-10(14)8-2-4-15(12-6-8)5-3-9(16)17/h2,4,6-7H,3,5H2,1H3/p+1
InChIKeyRULDDNMUJMQHGJ-UHFFFAOYSA-O
MW234.24 g/mol
LogP-0.36
Rot. Bonds4

About 3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid

3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 139555040) has the molecular formula C10H12N5O2+ and a molecular weight of 234.24 g/mol. Its IUPAC name is 3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid
PubChem CID139555040
Molecular FormulaC10H12N5O2+
Molecular Weight234.24 g/mol
Exact Mass234.10
IUPAC Name3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCn1cnnc1-c1cc[n+](CCC(=O)O)nc1
InChIInChI=1S/C10H11N5O2/c1-14-7-11-13-10(14)8-2-4-15(12-6-8)5-3-9(16)17/h2,4,6-7H,3,5H2,1H3/p+1
InChIKeyRULDDNMUJMQHGJ-UHFFFAOYSA-O
XLogP-0.36
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 5-0.36
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 3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid (CID 139555040) is 3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid is Cn1cnnc1-c1cc[n+](CCC(=O)O)nc1.
What is the InChIKey of 3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is RULDDNMUJMQHGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11N5O2/c1-14-7-11-13-10(14)8-2-4-15(12-6-8)5-3-9(16)17/h2,4,6-7H,3,5H2,1H3/p+1.
What are the key properties of 3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid?
3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 234.24 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-1,2,4-triazol-3-yl)pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 139555040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).