4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile

C11H10ClN5S — CID 592588

IUPAC4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile
SMILESN#CCCCSc1nnnn1-c1cccc(Cl)c1
InChIInChI=1S/C11H10ClN5S/c12-9-4-3-5-10(8-9)17-11(14-15-16-17)18-7-2-1-6-13/h3-5,8H,1-2,7H2
InChIKeyZILUYGXUDZKKQF-UHFFFAOYSA-N
MW279.76 g/mol
LogP2.71
Rot. Bonds5

About 4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile

4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile (PubChem CID 592588) has the molecular formula C11H10ClN5S and a molecular weight of 279.76 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile
PubChem CID592588
Molecular FormulaC11H10ClN5S
Molecular Weight279.76 g/mol
Exact Mass279.03
IUPAC Name4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile
SMILESN#CCCCSc1nnnn1-c1cccc(Cl)c1
InChIInChI=1S/C11H10ClN5S/c12-9-4-3-5-10(8-9)17-11(14-15-16-17)18-7-2-1-6-13/h3-5,8H,1-2,7H2
InChIKeyZILUYGXUDZKKQF-UHFFFAOYSA-N
XLogP2.71
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile?
The IUPAC name of 4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile (CID 592588) is 4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile.
What is the SMILES notation for 4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile?
The canonical SMILES for 4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile is N#CCCCSc1nnnn1-c1cccc(Cl)c1.
What is the InChIKey of 4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile?
The InChIKey is ZILUYGXUDZKKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5S/c12-9-4-3-5-10(8-9)17-11(14-15-16-17)18-7-2-1-6-13/h3-5,8H,1-2,7H2.
What are the key properties of 4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile?
4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile has a molecular weight of 279.76 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylbutanenitrile is sourced from PubChem (CID 592588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).