4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid

C6H8N4O4 — CID 1263634

IUPAC4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid
SMILESO=C(O)CCCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C6H8N4O4/c11-5(12)2-1-3-9-4-7-6(8-9)10(13)14/h4H,1-3H2,(H,11,12)
InChIKeyVKHMLQUUROMVFW-UHFFFAOYSA-N
MW200.15 g/mol
LogP0.05
Rot. Bonds5

About 4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid

4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid (PubChem CID 1263634) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is 4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid
PubChem CID1263634
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Name4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid
SMILESO=C(O)CCCn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C6H8N4O4/c11-5(12)2-1-3-9-4-7-6(8-9)10(13)14/h4H,1-3H2,(H,11,12)
InChIKeyVKHMLQUUROMVFW-UHFFFAOYSA-N
XLogP0.05
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3-nitro-1,2,4-triazol-1-yl)butanoic 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 4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid?
The IUPAC name of 4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid (CID 1263634) is 4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid?
The canonical SMILES for 4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid is O=C(O)CCCn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid?
The InChIKey is VKHMLQUUROMVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O4/c11-5(12)2-1-3-9-4-7-6(8-9)10(13)14/h4H,1-3H2,(H,11,12).
What are the key properties of 4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid?
4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid has a molecular weight of 200.15 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-1,2,4-triazol-1-yl)butanoic acid is sourced from PubChem (CID 1263634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).