2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid

C8H7N5O2S — CID 15943010

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
SMILESNc1nc(Sc2ncccc2C(=O)O)n[nH]1
InChIInChI=1S/C8H7N5O2S/c9-7-11-8(13-12-7)16-5-4(6(14)15)2-1-3-10-5/h1-3H,(H,14,15)(H3,9,11,12,13)
InChIKeyOYJQFCUSVVUMME-UHFFFAOYSA-N
MW237.24 g/mol
LogP0.63
Rot. Bonds3

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 15943010) has the molecular formula C8H7N5O2S and a molecular weight of 237.24 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID15943010
Molecular FormulaC8H7N5O2S
Molecular Weight237.24 g/mol
Exact Mass237.03
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
SMILESNc1nc(Sc2ncccc2C(=O)O)n[nH]1
InChIInChI=1S/C8H7N5O2S/c9-7-11-8(13-12-7)16-5-4(6(14)15)2-1-3-10-5/h1-3H,(H,14,15)(H3,9,11,12,13)
InChIKeyOYJQFCUSVVUMME-UHFFFAOYSA-N
XLogP0.63
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid (CID 15943010) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid is Nc1nc(Sc2ncccc2C(=O)O)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is OYJQFCUSVVUMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2S/c9-7-11-8(13-12-7)16-5-4(6(14)15)2-1-3-10-5/h1-3H,(H,14,15)(H3,9,11,12,13).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 237.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 15943010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).