2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid

C4H4N4O4 — CID 135430111

IUPAC2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid
SMILESO=C(O)Cc1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C4H4N4O4/c9-3(10)1-2-5-4(7-6-2)8(11)12/h1H2,(H,9,10)(H,5,6,7)
InChIKeyPCLPZHBFAXIPQV-UHFFFAOYSA-N
MW172.10 g/mol
LogP-0.66
Rot. Bonds3

About 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid

2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid (PubChem CID 135430111) has the molecular formula C4H4N4O4 and a molecular weight of 172.10 g/mol. Its IUPAC name is 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid
PubChem CID135430111
Molecular FormulaC4H4N4O4
Molecular Weight172.10 g/mol
Exact Mass172.02
IUPAC Name2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid
SMILESO=C(O)Cc1n[nH]c([N+](=O)[O-])n1
InChIInChI=1S/C4H4N4O4/c9-3(10)1-2-5-4(7-6-2)8(11)12/h1H2,(H,9,10)(H,5,6,7)
InChIKeyPCLPZHBFAXIPQV-UHFFFAOYSA-N
XLogP-0.66
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid (CID 135430111) is 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid is O=C(O)Cc1n[nH]c([N+](=O)[O-])n1.
What is the InChIKey of 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is PCLPZHBFAXIPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O4/c9-3(10)1-2-5-4(7-6-2)8(11)12/h1H2,(H,9,10)(H,5,6,7).
What are the key properties of 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid?
2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 172.10 g/mol, XLogP of -0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1H-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 135430111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).