[4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone

C9H11N7O3 — CID 90742752

IUPAC[4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone
SMILESCC(C)Cc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N7O3/c1-6(2)5-7-8(16(18)19)15(13-11-7)9(17)14-4-3-10-12-14/h3-4,6H,5H2,1-2H3
InChIKeyKGDLULCOKZYNQH-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.49
Rot. Bonds3

About [4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone

[4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone (PubChem CID 90742752) has the molecular formula C9H11N7O3 and a molecular weight of 265.23 g/mol. Its IUPAC name is [4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone
PubChem CID90742752
Molecular FormulaC9H11N7O3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name[4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone
SMILESCC(C)Cc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-]
InChIInChI=1S/C9H11N7O3/c1-6(2)5-7-8(16(18)19)15(13-11-7)9(17)14-4-3-10-12-14/h3-4,6H,5H2,1-2H3
InChIKeyKGDLULCOKZYNQH-UHFFFAOYSA-N
XLogP0.49
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.49
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone?
The IUPAC name of [4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone (CID 90742752) is [4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone.
What is the SMILES notation for [4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone?
The canonical SMILES for [4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone is CC(C)Cc1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-].
What is the InChIKey of [4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone?
The InChIKey is KGDLULCOKZYNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O3/c1-6(2)5-7-8(16(18)19)15(13-11-7)9(17)14-4-3-10-12-14/h3-4,6H,5H2,1-2H3.
What are the key properties of [4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone?
[4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone has a molecular weight of 265.23 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)-5-nitrotriazol-1-yl]-(triazol-1-yl)methanone is sourced from PubChem (CID 90742752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).