5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole

C14H15F3N4O2 — CID 123722228

IUPAC5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CCCCCc2nc(C(F)(F)F)n[nH]2)cc1
InChIInChI=1S/C14H15F3N4O2/c15-14(16,17)13-18-12(19-20-13)5-3-1-2-4-10-6-8-11(9-7-10)21(22)23/h6-9H,1-5H2,(H,18,19,20)
InChIKeyWWZFXHONXOTXJF-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.69
Rot. Bonds7

About 5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole

5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 123722228) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID123722228
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CCCCCc2nc(C(F)(F)F)n[nH]2)cc1
InChIInChI=1S/C14H15F3N4O2/c15-14(16,17)13-18-12(19-20-13)5-3-1-2-4-10-6-8-11(9-7-10)21(22)23/h6-9H,1-5H2,(H,18,19,20)
InChIKeyWWZFXHONXOTXJF-UHFFFAOYSA-N
XLogP3.69
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.69
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
4-(4-nitrophenyl)butylazanium bromide
CID 163585899
5-(4-nitrophenyl)pentanenitrile
CID 13350834
5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58370534
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
N-[2-(4-nitrophenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 61491418
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471467
5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569318

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 123722228) is 5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole is O=[N+]([O-])c1ccc(CCCCCc2nc(C(F)(F)F)n[nH]2)cc1.
What is the InChIKey of 5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is WWZFXHONXOTXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c15-14(16,17)13-18-12(19-20-13)5-3-1-2-4-10-6-8-11(9-7-10)21(22)23/h6-9H,1-5H2,(H,18,19,20).
What are the key properties of 5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 328.29 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-nitrophenyl)pentyl]-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 123722228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).