2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid

C9H9N5O4S2 — CID 114598465

IUPAC2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1cccnc1Sc1nnnn1CC(=O)O
InChIInChI=1S/C9H9N5O4S2/c1-20(17,18)6-3-2-4-10-8(6)19-9-11-12-13-14(9)5-7(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyJGGLBBGNAYVMSI-UHFFFAOYSA-N
MW315.34 g/mol
LogP-0.29
Rot. Bonds5

About 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid

2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid (PubChem CID 114598465) has the molecular formula C9H9N5O4S2 and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
PubChem CID114598465
Molecular FormulaC9H9N5O4S2
Molecular Weight315.34 g/mol
Exact Mass315.01
IUPAC Name2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1cccnc1Sc1nnnn1CC(=O)O
InChIInChI=1S/C9H9N5O4S2/c1-20(17,18)6-3-2-4-10-8(6)19-9-11-12-13-14(9)5-7(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyJGGLBBGNAYVMSI-UHFFFAOYSA-N
XLogP-0.29
TPSA127.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid (CID 114598465) is 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid is CS(=O)(=O)c1cccnc1Sc1nnnn1CC(=O)O.
What is the InChIKey of 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
The InChIKey is JGGLBBGNAYVMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O4S2/c1-20(17,18)6-3-2-4-10-8(6)19-9-11-12-13-14(9)5-7(15)16/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid?
2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid has a molecular weight of 315.34 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 114598465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).