(5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone

C8H9N7O3 — CID 91107134

IUPAC(5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCC(C)c1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-]
InChIInChI=1S/C8H9N7O3/c1-5(2)6-7(15(17)18)14(12-10-6)8(16)13-4-3-9-11-13/h3-5H,1-2H3
InChIKeyLUUWCVAEDPXFPC-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.42
Rot. Bonds2

About (5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone

(5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 91107134) has the molecular formula C8H9N7O3 and a molecular weight of 251.21 g/mol. Its IUPAC name is (5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID91107134
Molecular FormulaC8H9N7O3
Molecular Weight251.21 g/mol
Exact Mass251.08
IUPAC Name(5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone
SMILESCC(C)c1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-]
InChIInChI=1S/C8H9N7O3/c1-5(2)6-7(15(17)18)14(12-10-6)8(16)13-4-3-9-11-13/h3-5H,1-2H3
InChIKeyLUUWCVAEDPXFPC-UHFFFAOYSA-N
XLogP0.42
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.42
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-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone (CID 91107134) is (5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone is CC(C)c1nnn(C(=O)n2ccnn2)c1[N+](=O)[O-].
What is the InChIKey of (5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is LUUWCVAEDPXFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N7O3/c1-5(2)6-7(15(17)18)14(12-10-6)8(16)13-4-3-9-11-13/h3-5H,1-2H3.
What are the key properties of (5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone?
(5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 251.21 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-4-propan-2-yltriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 91107134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).