2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid

C10H10N3O2S+ — CID 154673680

IUPAC2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid
SMILESCc1nsc(-c2cc[n+](CC(=O)O)cc2)n1
InChIInChI=1S/C10H9N3O2S/c1-7-11-10(16-12-7)8-2-4-13(5-3-8)6-9(14)15/h2-5H,6H2,1H3/p+1
InChIKeyNLJLYRVMIARDJH-UHFFFAOYSA-O
MW236.28 g/mol
LogP0.89
Rot. Bonds3

About 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid

2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid (PubChem CID 154673680) has the molecular formula C10H10N3O2S+ and a molecular weight of 236.28 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid
PubChem CID154673680
Molecular FormulaC10H10N3O2S+
Molecular Weight236.28 g/mol
Exact Mass236.05
IUPAC Name2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid
SMILESCc1nsc(-c2cc[n+](CC(=O)O)cc2)n1
InChIInChI=1S/C10H9N3O2S/c1-7-11-10(16-12-7)8-2-4-13(5-3-8)6-9(14)15/h2-5H,6H2,1H3/p+1
InChIKeyNLJLYRVMIARDJH-UHFFFAOYSA-O
XLogP0.89
TPSA66.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid (CID 154673680) is 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid is Cc1nsc(-c2cc[n+](CC(=O)O)cc2)n1.
What is the InChIKey of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid?
The InChIKey is NLJLYRVMIARDJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9N3O2S/c1-7-11-10(16-12-7)8-2-4-13(5-3-8)6-9(14)15/h2-5H,6H2,1H3/p+1.
What are the key properties of 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid?
2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid has a molecular weight of 236.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 154673680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).