3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

C13H11FN4S — CID 43050930

IUPAC3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESC=CCn1cnnc1SCc1ccc(C#N)cc1F
InChIInChI=1S/C13H11FN4S/c1-2-5-18-9-16-17-13(18)19-8-11-4-3-10(7-15)6-12(11)14/h2-4,6,9H,1,5,8H2
InChIKeyUHSIJBIACAYDPZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.77
Rot. Bonds5

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

3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 43050930) has the molecular formula C13H11FN4S and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID43050930
Molecular FormulaC13H11FN4S
Molecular Weight274.32 g/mol
Exact Mass274.07
IUPAC Name3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESC=CCn1cnnc1SCc1ccc(C#N)cc1F
InChIInChI=1S/C13H11FN4S/c1-2-5-18-9-16-17-13(18)19-8-11-4-3-10(7-15)6-12(11)14/h2-4,6,9H,1,5,8H2
InChIKeyUHSIJBIACAYDPZ-UHFFFAOYSA-N
XLogP2.77
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 43050930) is 3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is C=CCn1cnnc1SCc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is UHSIJBIACAYDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4S/c1-2-5-18-9-16-17-13(18)19-8-11-4-3-10(7-15)6-12(11)14/h2-4,6,9H,1,5,8H2.
What are the key properties of 3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 43050930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).