2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole

C9H15F3N4O2 — CID 69386980

IUPAC2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN([N+](=O)[O-])C1C(F)(F)F
InChIInChI=1S/C9H15F3N4O2/c1-2-3-4-5-6-14-8(9(10,11)12)15(7-13-14)16(17)18/h7-8H,2-6H2,1H3
InChIKeyQFQRDBVVXFOCHV-UHFFFAOYSA-N
MW268.24 g/mol
LogP2.21
Rot. Bonds6

About 2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole

2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole (PubChem CID 69386980) has the molecular formula C9H15F3N4O2 and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole
PubChem CID69386980
Molecular FormulaC9H15F3N4O2
Molecular Weight268.24 g/mol
Exact Mass268.11
IUPAC Name2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN([N+](=O)[O-])C1C(F)(F)F
InChIInChI=1S/C9H15F3N4O2/c1-2-3-4-5-6-14-8(9(10,11)12)15(7-13-14)16(17)18/h7-8H,2-6H2,1H3
InChIKeyQFQRDBVVXFOCHV-UHFFFAOYSA-N
XLogP2.21
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.21
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

3-tert-butyl-2-hexyl-4-nitro-3H-1,2,4-triazole
CID 69382853
4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole
CID 69383296
4-butyl-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383819
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
3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole
CID 69384600
2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87804893
2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
CID 69385535
4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87803438
2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87806130
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole (CID 69386980) is 2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole is CCCCCCN1N=CN([N+](=O)[O-])C1C(F)(F)F.
What is the InChIKey of 2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole?
The InChIKey is QFQRDBVVXFOCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O2/c1-2-3-4-5-6-14-8(9(10,11)12)15(7-13-14)16(17)18/h7-8H,2-6H2,1H3.
What are the key properties of 2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole?
2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole has a molecular weight of 268.24 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69386980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).