3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole

C12H24N4O2 — CID 69382853

IUPAC3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN([N+](=O)[O-])C1C(C)(C)C
InChIInChI=1S/C12H24N4O2/c1-5-6-7-8-9-14-11(12(2,3)4)15(10-13-14)16(17)18/h10-11H,5-9H2,1-4H3
InChIKeyKVVXFYSJQVEGTI-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.69
Rot. Bonds6

About 3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole

3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole (PubChem CID 69382853) has the molecular formula C12H24N4O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole
PubChem CID69382853
Molecular FormulaC12H24N4O2
Molecular Weight256.35 g/mol
Exact Mass256.19
IUPAC Name3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN([N+](=O)[O-])C1C(C)(C)C
InChIInChI=1S/C12H24N4O2/c1-5-6-7-8-9-14-11(12(2,3)4)15(10-13-14)16(17)18/h10-11H,5-9H2,1-4H3
InChIKeyKVVXFYSJQVEGTI-UHFFFAOYSA-N
XLogP2.69
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69386980
3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
CID 69387527
3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383042
2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894
4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole
CID 69383296
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
CID 69385535
3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole
CID 69384600
2-butyl-3-tert-butyl-4-ethyl-3H-1,2,4-triazole
CID 69382996
4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole
CID 69384712
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023
3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383600
2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole
CID 87805097

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole (CID 69382853) is 3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole is CCCCCCN1N=CN([N+](=O)[O-])C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole?
The InChIKey is KVVXFYSJQVEGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2/c1-5-6-7-8-9-14-11(12(2,3)4)15(10-13-14)16(17)18/h10-11H,5-9H2,1-4H3.
What are the key properties of 3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole?
3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole has a molecular weight of 256.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole is sourced from PubChem (CID 69382853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).