3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole

C11H14F3N5 — CID 91393180

IUPAC3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCCCCn1cncc1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N5/c1-2-3-4-5-19-7-15-6-8(19)9-16-10(18-17-9)11(12,13)14/h6-7H,2-5H2,1H3,(H,16,17,18)
InChIKeyAWPFQVIFOJOHBQ-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.88
Rot. Bonds5

About 3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole

3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 91393180) has the molecular formula C11H14F3N5 and a molecular weight of 273.26 g/mol. Its IUPAC name is 3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID91393180
Molecular FormulaC11H14F3N5
Molecular Weight273.26 g/mol
Exact Mass273.12
IUPAC Name3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCCCCn1cncc1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N5/c1-2-3-4-5-19-7-15-6-8(19)9-16-10(18-17-9)11(12,13)14/h6-7H,2-5H2,1H3,(H,16,17,18)
InChIKeyAWPFQVIFOJOHBQ-UHFFFAOYSA-N
XLogP2.88
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 91393180) is 3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole is CCCCCn1cncc1-c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is AWPFQVIFOJOHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5/c1-2-3-4-5-19-7-15-6-8(19)9-16-10(18-17-9)11(12,13)14/h6-7H,2-5H2,1H3,(H,16,17,18).
What are the key properties of 3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 273.26 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pentylimidazol-4-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 91393180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).