(5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

C9H11N7O3 — CID 69385592

IUPAC(5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)c1nc([N+](=O)[O-])nn1C(=O)n1cncn1
InChIInChI=1S/C9H11N7O3/c1-9(2,3)6-12-7(16(18)19)13-15(6)8(17)14-5-10-4-11-14/h4-5H,1-3H3
InChIKeyLMWLLHRTAFNSAT-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.59
Rot. Bonds1

About (5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone

(5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (PubChem CID 69385592) has the molecular formula C9H11N7O3 and a molecular weight of 265.23 g/mol. Its IUPAC name is (5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name(5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
PubChem CID69385592
Molecular FormulaC9H11N7O3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name(5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
SMILESCC(C)(C)c1nc([N+](=O)[O-])nn1C(=O)n1cncn1
InChIInChI=1S/C9H11N7O3/c1-9(2,3)6-12-7(16(18)19)13-15(6)8(17)14-5-10-4-11-14/h4-5H,1-3H3
InChIKeyLMWLLHRTAFNSAT-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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Launch Full Analysis

Related Compounds

[5-(2,2-Dimethylpropyl)-3-fluoro-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381567
(3-Fluoro-5-propan-2-yl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381734
[5-Tert-butyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69383871
[3-Tert-butyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69383986
(3-Tert-butyl-5-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69385259
(5-Tert-butyl-3-fluoro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69386171
[5-Nitro-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 87804061
[3-Tert-butyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 87804402
[3-Nitro-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 87804862
[5-Tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 87804960
[3-Tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381071
[5-(2,2-Dimethylpropyl)-3-propyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381176

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of (5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone (CID 69385592) is (5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for (5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for (5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is CC(C)(C)c1nc([N+](=O)[O-])nn1C(=O)n1cncn1.
What is the InChIKey of (5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
The InChIKey is LMWLLHRTAFNSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O3/c1-9(2,3)6-12-7(16(18)19)13-15(6)8(17)14-5-10-4-11-14/h4-5H,1-3H3.
What are the key properties of (5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone?
(5-tert-butyl-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-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-3-nitro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69385592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).