3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine

C7H9N7O2 — CID 46299028

IUPAC3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine
SMILESCCc1nnc(-n2cc([N+](=O)[O-])cn2)n1N
InChIInChI=1S/C7H9N7O2/c1-2-6-10-11-7(13(6)8)12-4-5(3-9-12)14(15)16/h3-4H,2,8H2,1H3
InChIKeyFAMORYYVZYAWIG-UHFFFAOYSA-N
MW223.20 g/mol
LogP-0.35
Rot. Bonds3

About 3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine

3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine (PubChem CID 46299028) has the molecular formula C7H9N7O2 and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine
PubChem CID46299028
Molecular FormulaC7H9N7O2
Molecular Weight223.20 g/mol
Exact Mass223.08
IUPAC Name3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine
SMILESCCc1nnc(-n2cc([N+](=O)[O-])cn2)n1N
InChIInChI=1S/C7H9N7O2/c1-2-6-10-11-7(13(6)8)12-4-5(3-9-12)14(15)16/h3-4H,2,8H2,1H3
InChIKeyFAMORYYVZYAWIG-UHFFFAOYSA-N
XLogP-0.35
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine (CID 46299028) is 3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine is CCc1nnc(-n2cc([N+](=O)[O-])cn2)n1N.
What is the InChIKey of 3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine?
The InChIKey is FAMORYYVZYAWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N7O2/c1-2-6-10-11-7(13(6)8)12-4-5(3-9-12)14(15)16/h3-4H,2,8H2,1H3.
What are the key properties of 3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine?
3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine has a molecular weight of 223.20 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(4-nitropyrazol-1-yl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 46299028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).