(5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone

C9H11N7O3 — CID 91404386

IUPAC(5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone
SMILESCC(C)(C)c1c([N+](=O)[O-])nnn1C(=O)n1ccnn1
InChIInChI=1S/C9H11N7O3/c1-9(2,3)6-7(16(18)19)11-13-15(6)8(17)14-5-4-10-12-14/h4-5H,1-3H3
InChIKeyAKNUCHNUKWKHQC-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.59
Rot. Bonds1

About (5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone

(5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 91404386) has the molecular formula C9H11N7O3 and a molecular weight of 265.23 g/mol. Its IUPAC name is (5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID91404386
Molecular FormulaC9H11N7O3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name(5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone
SMILESCC(C)(C)c1c([N+](=O)[O-])nnn1C(=O)n1ccnn1
InChIInChI=1S/C9H11N7O3/c1-9(2,3)6-7(16(18)19)11-13-15(6)8(17)14-5-4-10-12-14/h4-5H,1-3H3
InChIKeyAKNUCHNUKWKHQC-UHFFFAOYSA-N
XLogP0.59
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.59
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 (5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone (CID 91404386) is (5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone is CC(C)(C)c1c([N+](=O)[O-])nnn1C(=O)n1ccnn1.
What is the InChIKey of (5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is AKNUCHNUKWKHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O3/c1-9(2,3)6-7(16(18)19)11-13-15(6)8(17)14-5-4-10-12-14/h4-5H,1-3H3.
What are the key properties of (5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone?
(5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 265.23 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 91404386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).