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

C4H4N4O4 — CID 1242264

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)acetic acid
SMILESO=C(O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C4H4N4O4/c9-3(10)1-7-2-5-4(6-7)8(11)12/h2H,1H2,(H,9,10)
InChIKeyJNJSKDYVVRMEPN-UHFFFAOYSA-N
MW172.10 g/mol
LogP-0.73
Rot. Bonds3

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

2-(3-nitro-1,2,4-triazol-1-yl)acetic acid (PubChem CID 1242264) has the molecular formula C4H4N4O4 and a molecular weight of 172.10 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)acetic acid
PubChem CID1242264
Molecular FormulaC4H4N4O4
Molecular Weight172.10 g/mol
Exact Mass172.02
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)acetic acid
SMILESO=C(O)Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C4H4N4O4/c9-3(10)1-7-2-5-4(6-7)8(11)12/h2H,1H2,(H,9,10)
InChIKeyJNJSKDYVVRMEPN-UHFFFAOYSA-N
XLogP-0.73
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 5-0.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)acetic acid?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)acetic acid (CID 1242264) is 2-(3-nitro-1,2,4-triazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)acetic acid is O=C(O)Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)acetic acid?
The InChIKey is JNJSKDYVVRMEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4O4/c9-3(10)1-7-2-5-4(6-7)8(11)12/h2H,1H2,(H,9,10).
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)acetic acid?
2-(3-nitro-1,2,4-triazol-1-yl)acetic acid has a molecular weight of 172.10 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)acetic acid is sourced from PubChem (CID 1242264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).