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

C11H9FN4S — CID 86790547

IUPAC4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCn1ncnc1SCc1cc(F)ccc1C#N
InChIInChI=1S/C11H9FN4S/c1-16-11(14-7-15-16)17-6-9-4-10(12)3-2-8(9)5-13/h2-4,7H,6H2,1H3
InChIKeyPOGQTOBDTOSDLR-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.12
Rot. Bonds3

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

4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 86790547) has the molecular formula C11H9FN4S and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID86790547
Molecular FormulaC11H9FN4S
Molecular Weight248.29 g/mol
Exact Mass248.05
IUPAC Name4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCn1ncnc1SCc1cc(F)ccc1C#N
InChIInChI=1S/C11H9FN4S/c1-16-11(14-7-15-16)17-6-9-4-10(12)3-2-8(9)5-13/h2-4,7H,6H2,1H3
InChIKeyPOGQTOBDTOSDLR-UHFFFAOYSA-N
XLogP2.12
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 86790547) is 4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is Cn1ncnc1SCc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is POGQTOBDTOSDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4S/c1-16-11(14-7-15-16)17-6-9-4-10(12)3-2-8(9)5-13/h2-4,7H,6H2,1H3.
What are the key properties of 4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 248.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 86790547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).