3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole

C16H16FN3 — CID 134550823

IUPAC3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole
SMILESC=C/C=C(\C=C/C)n1c(C)nnc1-c1ccc(F)cc1
InChIInChI=1S/C16H16FN3/c1-4-6-15(7-5-2)20-12(3)18-19-16(20)13-8-10-14(17)11-9-13/h4-11H,1H2,2-3H3/b7-5-,15-6+
InChIKeyOEBDGWDTKMZYTL-FIVZRHHBSA-N
MW269.32 g/mol
LogP4.00
Rot. Bonds4

About 3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole

3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole (PubChem CID 134550823) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole
PubChem CID134550823
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole
SMILESC=C/C=C(\C=C/C)n1c(C)nnc1-c1ccc(F)cc1
InChIInChI=1S/C16H16FN3/c1-4-6-15(7-5-2)20-12(3)18-19-16(20)13-8-10-14(17)11-9-13/h4-11H,1H2,2-3H3/b7-5-,15-6+
InChIKeyOEBDGWDTKMZYTL-FIVZRHHBSA-N
XLogP4.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole (CID 134550823) is 3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole is C=C/C=C(\C=C/C)n1c(C)nnc1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole?
The InChIKey is OEBDGWDTKMZYTL-FIVZRHHBSA-N. The full InChI is InChI=1S/C16H16FN3/c1-4-6-15(7-5-2)20-12(3)18-19-16(20)13-8-10-14(17)11-9-13/h4-11H,1H2,2-3H3/b7-5-,15-6+.
What are the key properties of 3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole?
3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole has a molecular weight of 269.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 134550823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).