1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole

C10H13F5N4O2 — CID 87803258

IUPAC1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole
SMILESCCCCCCn1nnc([N+](=O)[O-])c1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F5N4O2/c1-2-3-4-5-6-18-7(8(16-17-18)19(20)21)9(11,12)10(13,14)15/h2-6H2,1H3
InChIKeyRADIRWVZPRYJRS-UHFFFAOYSA-N
MW316.23 g/mol
LogP3.42
Rot. Bonds7

About 1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole

1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole (PubChem CID 87803258) has the molecular formula C10H13F5N4O2 and a molecular weight of 316.23 g/mol. Its IUPAC name is 1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole.

Molecular Properties

Compound Name1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole
PubChem CID87803258
Molecular FormulaC10H13F5N4O2
Molecular Weight316.23 g/mol
Exact Mass316.10
IUPAC Name1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole
SMILESCCCCCCn1nnc([N+](=O)[O-])c1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F5N4O2/c1-2-3-4-5-6-18-7(8(16-17-18)19(20)21)9(11,12)10(13,14)15/h2-6H2,1H3
InChIKeyRADIRWVZPRYJRS-UHFFFAOYSA-N
XLogP3.42
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 53.42
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole?
The IUPAC name of 1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole (CID 87803258) is 1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole.
What is the SMILES notation for 1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole?
The canonical SMILES for 1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole is CCCCCCn1nnc([N+](=O)[O-])c1C(F)(F)C(F)(F)F.
What is the InChIKey of 1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole?
The InChIKey is RADIRWVZPRYJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F5N4O2/c1-2-3-4-5-6-18-7(8(16-17-18)19(20)21)9(11,12)10(13,14)15/h2-6H2,1H3.
What are the key properties of 1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole?
1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole has a molecular weight of 316.23 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)triazole is sourced from PubChem (CID 87803258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).