4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile

C18H13FN4 — CID 23215067

IUPAC4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile
SMILESC=CCc1nc(-c2ccc(F)cc2)nn1-c1ccc(C#N)cc1
InChIInChI=1S/C18H13FN4/c1-2-3-17-21-18(14-6-8-15(19)9-7-14)22-23(17)16-10-4-13(12-20)5-11-16/h2,4-11H,1,3H2
InChIKeyRMYDMDLLRRHUHQ-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.67
Rot. Bonds4

About 4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile

4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 23215067) has the molecular formula C18H13FN4 and a molecular weight of 304.33 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile
PubChem CID23215067
Molecular FormulaC18H13FN4
Molecular Weight304.33 g/mol
Exact Mass304.11
IUPAC Name4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile
SMILESC=CCc1nc(-c2ccc(F)cc2)nn1-c1ccc(C#N)cc1
InChIInChI=1S/C18H13FN4/c1-2-3-17-21-18(14-6-8-15(19)9-7-14)22-23(17)16-10-4-13(12-20)5-11-16/h2,4-11H,1,3H2
InChIKeyRMYDMDLLRRHUHQ-UHFFFAOYSA-N
XLogP3.67
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile (CID 23215067) is 4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile is C=CCc1nc(-c2ccc(F)cc2)nn1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is RMYDMDLLRRHUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4/c1-2-3-17-21-18(14-6-8-15(19)9-7-14)22-23(17)16-10-4-13(12-20)5-11-16/h2,4-11H,1,3H2.
What are the key properties of 4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile?
4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 304.33 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-5-prop-2-enyl-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 23215067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).