(4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone

C7H7N7O3 — CID 91263671

IUPAC(4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
SMILESCCc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-]
InChIInChI=1S/C7H7N7O3/c1-2-5-6(14(16)17)13(11-9-5)7(15)12-4-3-8-10-12/h3-4H,2H2,1H3
InChIKeyKMCLOPRXTOIMQM-UHFFFAOYSA-N
MW237.18 g/mol
LogP-0.14
Rot. Bonds2

About (4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone

(4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 91263671) has the molecular formula C7H7N7O3 and a molecular weight of 237.18 g/mol. Its IUPAC name is (4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID91263671
Molecular FormulaC7H7N7O3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name(4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
SMILESCCc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-]
InChIInChI=1S/C7H7N7O3/c1-2-5-6(14(16)17)13(11-9-5)7(15)12-4-3-8-10-12/h3-4H,2H2,1H3
InChIKeyKMCLOPRXTOIMQM-UHFFFAOYSA-N
XLogP-0.14
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone 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-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone (CID 91263671) is (4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone is CCc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-].
What is the InChIKey of (4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is KMCLOPRXTOIMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N7O3/c1-2-5-6(14(16)17)13(11-9-5)7(15)12-4-3-8-10-12/h3-4H,2H2,1H3.
What are the key properties of (4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
(4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 237.18 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 91263671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).