3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

C11H9FN4S — CID 42118041

IUPAC3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCc1nc(SCc2ccc(C#N)cc2F)n[nH]1
InChIInChI=1S/C11H9FN4S/c1-7-14-11(16-15-7)17-6-9-3-2-8(5-13)4-10(9)12/h2-4H,6H2,1H3,(H,14,15,16)
InChIKeyFKARECDKPASVPA-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.42
Rot. Bonds3

About 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 42118041) has the molecular formula C11H9FN4S and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID42118041
Molecular FormulaC11H9FN4S
Molecular Weight248.29 g/mol
Exact Mass248.05
IUPAC Name3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCc1nc(SCc2ccc(C#N)cc2F)n[nH]1
InChIInChI=1S/C11H9FN4S/c1-7-14-11(16-15-7)17-6-9-3-2-8(5-13)4-10(9)12/h2-4H,6H2,1H3,(H,14,15,16)
InChIKeyFKARECDKPASVPA-UHFFFAOYSA-N
XLogP2.42
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 42118041) is 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is Cc1nc(SCc2ccc(C#N)cc2F)n[nH]1.
What is the InChIKey of 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is FKARECDKPASVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4S/c1-7-14-11(16-15-7)17-6-9-3-2-8(5-13)4-10(9)12/h2-4H,6H2,1H3,(H,14,15,16).
What are the key properties of 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 248.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 42118041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).