4-nitrotriazol-1-amine

C2H3N5O2 — CID 14952780

IUPAC4-nitrotriazol-1-amine
SMILESNn1cc([N+](=O)[O-])nn1
InChIInChI=1S/C2H3N5O2/c3-6-1-2(4-5-6)7(8)9/h1H,3H2
InChIKeyZNQXKSGATFJHGW-UHFFFAOYSA-N
MW129.08 g/mol
LogP-1.10
Rot. Bonds1

About 4-nitrotriazol-1-amine

4-nitrotriazol-1-amine (PubChem CID 14952780) has the molecular formula C2H3N5O2 and a molecular weight of 129.08 g/mol. Its IUPAC name is 4-nitrotriazol-1-amine.

Molecular Properties

Compound Name4-nitrotriazol-1-amine
PubChem CID14952780
Molecular FormulaC2H3N5O2
Molecular Weight129.08 g/mol
Exact Mass129.03
IUPAC Name4-nitrotriazol-1-amine
SMILESNn1cc([N+](=O)[O-])nn1
InChIInChI=1S/C2H3N5O2/c3-6-1-2(4-5-6)7(8)9/h1H,3H2
InChIKeyZNQXKSGATFJHGW-UHFFFAOYSA-N
XLogP-1.10
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.08
LogP ≤ 5-1.10
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 4-nitrotriazol-1-amine?
The IUPAC name of 4-nitrotriazol-1-amine (CID 14952780) is 4-nitrotriazol-1-amine.
What is the SMILES notation for 4-nitrotriazol-1-amine?
The canonical SMILES for 4-nitrotriazol-1-amine is Nn1cc([N+](=O)[O-])nn1.
What is the InChIKey of 4-nitrotriazol-1-amine?
The InChIKey is ZNQXKSGATFJHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N5O2/c3-6-1-2(4-5-6)7(8)9/h1H,3H2.
What are the key properties of 4-nitrotriazol-1-amine?
4-nitrotriazol-1-amine has a molecular weight of 129.08 g/mol, XLogP of -1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrotriazol-1-amine is sourced from PubChem (CID 14952780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).