(5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone

C8H9N7O3 — CID 91082013

IUPAC(5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCCCc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-]
InChIInChI=1S/C8H9N7O3/c1-2-3-6-7(15(17)18)14(12-10-6)8(16)13-5-4-9-11-13/h4-5H,2-3H2,1H3
InChIKeyBSTVYFYUFDCNIA-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.25
Rot. Bonds3

About (5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone

(5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 91082013) has the molecular formula C8H9N7O3 and a molecular weight of 251.21 g/mol. Its IUPAC name is (5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID91082013
Molecular FormulaC8H9N7O3
Molecular Weight251.21 g/mol
Exact Mass251.08
IUPAC Name(5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCCCc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-]
InChIInChI=1S/C8H9N7O3/c1-2-3-6-7(15(17)18)14(12-10-6)8(16)13-5-4-9-11-13/h4-5H,2-3H2,1H3
InChIKeyBSTVYFYUFDCNIA-UHFFFAOYSA-N
XLogP0.25
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.25
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 (5-nitro-4-propyltriazol-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 (5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone (CID 91082013) is (5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone is CCCc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-].
What is the InChIKey of (5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is BSTVYFYUFDCNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N7O3/c1-2-3-6-7(15(17)18)14(12-10-6)8(16)13-5-4-9-11-13/h4-5H,2-3H2,1H3.
What are the key properties of (5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone?
(5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 251.21 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-4-propyltriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 91082013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).