2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile

C10H8FN5S — CID 103758794

IUPAC2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile
SMILESCn1nnnc1SCc1ccc(F)c(C#N)c1
InChIInChI=1S/C10H8FN5S/c1-16-10(13-14-15-16)17-6-7-2-3-9(11)8(4-7)5-12/h2-4H,6H2,1H3
InChIKeyAVHBUXINUXBJFX-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.51
Rot. Bonds3

About 2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile

2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile (PubChem CID 103758794) has the molecular formula C10H8FN5S and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile
PubChem CID103758794
Molecular FormulaC10H8FN5S
Molecular Weight249.27 g/mol
Exact Mass249.05
IUPAC Name2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile
SMILESCn1nnnc1SCc1ccc(F)c(C#N)c1
InChIInChI=1S/C10H8FN5S/c1-16-10(13-14-15-16)17-6-7-2-3-9(11)8(4-7)5-12/h2-4H,6H2,1H3
InChIKeyAVHBUXINUXBJFX-UHFFFAOYSA-N
XLogP1.51
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile (CID 103758794) is 2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile is Cn1nnnc1SCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile?
The InChIKey is AVHBUXINUXBJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN5S/c1-16-10(13-14-15-16)17-6-7-2-3-9(11)8(4-7)5-12/h2-4H,6H2,1H3.
What are the key properties of 2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile?
2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile has a molecular weight of 249.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 103758794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).