4-(3-fluorophenyl)-1-heptyltriazole

C15H20FN3 — CID 11983808

IUPAC4-(3-fluorophenyl)-1-heptyltriazole
SMILESCCCCCCCn1cc(-c2cccc(F)c2)nn1
InChIInChI=1S/C15H20FN3/c1-2-3-4-5-6-10-19-12-15(17-18-19)13-8-7-9-14(16)11-13/h7-9,11-12H,2-6,10H2,1H3
InChIKeyGQHGASWOGUCNMZ-UHFFFAOYSA-N
MW261.34 g/mol
LogP4.05
Rot. Bonds7

About 4-(3-fluorophenyl)-1-heptyltriazole

4-(3-fluorophenyl)-1-heptyltriazole (PubChem CID 11983808) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1-heptyltriazole.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1-heptyltriazole
PubChem CID11983808
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name4-(3-fluorophenyl)-1-heptyltriazole
SMILESCCCCCCCn1cc(-c2cccc(F)c2)nn1
InChIInChI=1S/C15H20FN3/c1-2-3-4-5-6-10-19-12-15(17-18-19)13-8-7-9-14(16)11-13/h7-9,11-12H,2-6,10H2,1H3
InChIKeyGQHGASWOGUCNMZ-UHFFFAOYSA-N
XLogP4.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(3-fluorophenyl)-1-heptyltriazole?
The IUPAC name of 4-(3-fluorophenyl)-1-heptyltriazole (CID 11983808) is 4-(3-fluorophenyl)-1-heptyltriazole.
What is the SMILES notation for 4-(3-fluorophenyl)-1-heptyltriazole?
The canonical SMILES for 4-(3-fluorophenyl)-1-heptyltriazole is CCCCCCCn1cc(-c2cccc(F)c2)nn1.
What is the InChIKey of 4-(3-fluorophenyl)-1-heptyltriazole?
The InChIKey is GQHGASWOGUCNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-2-3-4-5-6-10-19-12-15(17-18-19)13-8-7-9-14(16)11-13/h7-9,11-12H,2-6,10H2,1H3.
What are the key properties of 4-(3-fluorophenyl)-1-heptyltriazole?
4-(3-fluorophenyl)-1-heptyltriazole has a molecular weight of 261.34 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-1-heptyltriazole is sourced from PubChem (CID 11983808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).