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

C7H9N7O2S — CID 61318569

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

1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid (PubChem CID 61318569) has the molecular formula C7H9N7O2S and a molecular weight of 255.26 g/mol. Its IUPAC name is 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
• PubChem CID: 61318569
• Molecular Formula: C7H9N7O2S
• Molecular Weight: 255.26 g/mol
• Exact Mass: 255.05
• IUPAC Name: 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
• SMILES: Nc1nc(SCCn2cc(C(=O)O)nn2)n[nH]1
• InChI: InChI=1S/C7H9N7O2S/c8-6-9-7(12-11-6)17-2-1-14-3-4(5(15)16)10-13-14/h3H,1-2H2,(H,15,16)(H3,8,9,11,12)
• InChIKey: TXBJTHJUVKJSNM-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 135.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	255.26
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?

The IUPAC name of 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid (CID 61318569) is 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid.

What is the SMILES notation for 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?

The canonical SMILES for 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid is Nc1nc(SCCn2cc(C(=O)O)nn2)n[nH]1.

What is the InChIKey of 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?

The InChIKey is TXBJTHJUVKJSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N7O2S/c8-6-9-7(12-11-6)17-2-1-14-3-4(5(15)16)10-13-14/h3H,1-2H2,(H,15,16)(H3,8,9,11,12).

What are the key properties of 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?

1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid has a molecular weight of 255.26 g/mol, XLogP of -0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 61318569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).