5-tert-butyl-1-hexyl-4-nitrotriazole

C12H22N4O2 — CID 69385851

IUPAC5-tert-butyl-1-hexyl-4-nitrotriazole
SMILESCCCCCCn1nnc([N+](=O)[O-])c1C(C)(C)C
InChIInChI=1S/C12H22N4O2/c1-5-6-7-8-9-15-10(12(2,3)4)11(13-14-15)16(17)18/h5-9H2,1-4H3
InChIKeyUONGQOSPRKTBAW-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.06
Rot. Bonds6

About 5-tert-butyl-1-hexyl-4-nitrotriazole

5-tert-butyl-1-hexyl-4-nitrotriazole (PubChem CID 69385851) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-tert-butyl-1-hexyl-4-nitrotriazole.

Molecular Properties

Compound Name5-tert-butyl-1-hexyl-4-nitrotriazole
PubChem CID69385851
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name5-tert-butyl-1-hexyl-4-nitrotriazole
SMILESCCCCCCn1nnc([N+](=O)[O-])c1C(C)(C)C
InChIInChI=1S/C12H22N4O2/c1-5-6-7-8-9-15-10(12(2,3)4)11(13-14-15)16(17)18/h5-9H2,1-4H3
InChIKeyUONGQOSPRKTBAW-UHFFFAOYSA-N
XLogP3.06
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole
CID 87803258
5-tert-butyl-1-hexyl-4-methyltriazole
CID 69388356
4,5-ditert-butyl-1-hexyltriazole
CID 69387197
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
5-tert-butyl-1-heptyltriazole-4-carbaldehyde
CID 82208009
1-ethyl-4-nitro-5-(trifluoromethyl)triazole
CID 69385620
4-tert-butyl-1-hexyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
CID 87804473
1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde
CID 98824396
1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82208094
1-butyl-5-tert-butyltriazole-4-carbonitrile
CID 69383379
4-nitro-1-pentylbenzotriazole
CID 70618043
[1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82208134

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-hexyl-4-nitrotriazole?
The IUPAC name of 5-tert-butyl-1-hexyl-4-nitrotriazole (CID 69385851) is 5-tert-butyl-1-hexyl-4-nitrotriazole.
What is the SMILES notation for 5-tert-butyl-1-hexyl-4-nitrotriazole?
The canonical SMILES for 5-tert-butyl-1-hexyl-4-nitrotriazole is CCCCCCn1nnc([N+](=O)[O-])c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-hexyl-4-nitrotriazole?
The InChIKey is UONGQOSPRKTBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-5-6-7-8-9-15-10(12(2,3)4)11(13-14-15)16(17)18/h5-9H2,1-4H3.
What are the key properties of 5-tert-butyl-1-hexyl-4-nitrotriazole?
5-tert-butyl-1-hexyl-4-nitrotriazole has a molecular weight of 254.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-hexyl-4-nitrotriazole is sourced from PubChem (CID 69385851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).