2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid

C9H9N5O2S — CID 107041022

IUPAC2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESCn1nnc(CSc2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C9H9N5O2S/c1-14-12-7(11-13-14)5-17-8-4-6(9(15)16)2-3-10-8/h2-4H,5H2,1H3,(H,15,16)
InChIKeyLTEADYYPOPKFMY-UHFFFAOYSA-N
MW251.27 g/mol
LogP0.60
Rot. Bonds4

About 2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid

2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 107041022) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID107041022
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESCn1nnc(CSc2cc(C(=O)O)ccn2)n1
InChIInChI=1S/C9H9N5O2S/c1-14-12-7(11-13-14)5-17-8-4-6(9(15)16)2-3-10-8/h2-4H,5H2,1H3,(H,15,16)
InChIKeyLTEADYYPOPKFMY-UHFFFAOYSA-N
XLogP0.60
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid (CID 107041022) is 2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid is Cn1nnc(CSc2cc(C(=O)O)ccn2)n1.
What is the InChIKey of 2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is LTEADYYPOPKFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c1-14-12-7(11-13-14)5-17-8-4-6(9(15)16)2-3-10-8/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid?
2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid has a molecular weight of 251.27 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 107041022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).