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

C12H24N4O2 — CID 69383296

IUPAC4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(CCCC)C1[N+](=O)[O-]
InChIInChI=1S/C12H24N4O2/c1-3-5-7-8-10-15-12(16(17)18)14(11-13-15)9-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyLFEIIALJMSLGGY-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.49
Rot. Bonds9

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

4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole (PubChem CID 69383296) has the molecular formula C12H24N4O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole
PubChem CID69383296
Molecular FormulaC12H24N4O2
Molecular Weight256.35 g/mol
Exact Mass256.19
IUPAC Name4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(CCCC)C1[N+](=O)[O-]
InChIInChI=1S/C12H24N4O2/c1-3-5-7-8-10-15-12(16(17)18)14(11-13-15)9-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyLFEIIALJMSLGGY-UHFFFAOYSA-N
XLogP2.49
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.49
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

2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole
CID 87805097
2-butyl-3-nitro-4-propan-2-yl-3H-1,2,4-triazole
CID 69404184
3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole
CID 69382853
2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69386980
2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894
3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
CID 69387527
4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine
CID 56991907
3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
CID 69387974
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023
1-butyl-2-methyl-3-tetradecyl-2H-imidazole
CID 69390686
1-butyl-2-methyl-3-nonyl-2H-imidazole
CID 69387396
2-butyl-3-tert-butyl-4-ethyl-3H-1,2,4-triazole
CID 69382996

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole?
The IUPAC name of 4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole (CID 69383296) is 4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole.
What is the SMILES notation for 4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole?
The canonical SMILES for 4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole is CCCCCCN1N=CN(CCCC)C1[N+](=O)[O-].
What is the InChIKey of 4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole?
The InChIKey is LFEIIALJMSLGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2/c1-3-5-7-8-10-15-12(16(17)18)14(11-13-15)9-6-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole?
4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole has a molecular weight of 256.35 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole is sourced from PubChem (CID 69383296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).