2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile

C9H6FN5S — CID 542726

IUPAC2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile
SMILESN#CCSc1nnnn1-c1ccc(F)cc1
InChIInChI=1S/C9H6FN5S/c10-7-1-3-8(4-2-7)15-9(12-13-14-15)16-6-5-11/h1-4H,6H2
InChIKeyFZZUJYCMEJRBBG-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.42
Rot. Bonds3

About 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile

2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile (PubChem CID 542726) has the molecular formula C9H6FN5S and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile
PubChem CID542726
Molecular FormulaC9H6FN5S
Molecular Weight235.25 g/mol
Exact Mass235.03
IUPAC Name2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile
SMILESN#CCSc1nnnn1-c1ccc(F)cc1
InChIInChI=1S/C9H6FN5S/c10-7-1-3-8(4-2-7)15-9(12-13-14-15)16-6-5-11/h1-4H,6H2
InChIKeyFZZUJYCMEJRBBG-UHFFFAOYSA-N
XLogP1.42
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile?
The IUPAC name of 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile (CID 542726) is 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile is N#CCSc1nnnn1-c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile?
The InChIKey is FZZUJYCMEJRBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN5S/c10-7-1-3-8(4-2-7)15-9(12-13-14-15)16-6-5-11/h1-4H,6H2.
What are the key properties of 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile?
2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile has a molecular weight of 235.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetonitrile is sourced from PubChem (CID 542726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).