2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C10H19N5O2S — CID 64573703

About 2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64573703) has the molecular formula C10H19N5O2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• PubChem CID: 64573703
• Molecular Formula: C10H19N5O2S
• Molecular Weight: 273.36 g/mol
• Exact Mass: 273.13
• IUPAC Name: 2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• SMILES: CN(C)CCCCn1c(N)nnc1SCC(=O)O
• InChI: InChI=1S/C10H19N5O2S/c1-14(2)5-3-4-6-15-9(11)12-13-10(15)18-7-8(16)17/h3-7H2,1-2H3,(H2,11,12)(H,16,17)
• InChIKey: SXCTWXAUNKNJCK-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.36
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64573703) is 2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN(C)CCCCn1c(N)nnc1SCC(=O)O.

What is the InChIKey of 2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

The InChIKey is SXCTWXAUNKNJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O2S/c1-14(2)5-3-4-6-15-9(11)12-13-10(15)18-7-8(16)17/h3-7H2,1-2H3,(H2,11,12)(H,16,17).

What are the key properties of 2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?

2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 273.36 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64573703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).