4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile

C11H11N5O2S — CID 656412

IUPAC4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C11H11N5O2S/c12-8-4-5-9-19(17,18)11-13-14-15-16(11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,9H2
InChIKeyACNDIYANAZBFHI-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.74
Rot. Bonds5

About 4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile

4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile (PubChem CID 656412) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile.

Molecular Properties

Compound Name4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile
PubChem CID656412
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Name4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)c1nnnn1-c1ccccc1
InChIInChI=1S/C11H11N5O2S/c12-8-4-5-9-19(17,18)11-13-14-15-16(11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,9H2
InChIKeyACNDIYANAZBFHI-UHFFFAOYSA-N
XLogP0.74
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-phenyltetrazol-5-yl)sulfonylbutanenitrile?
The IUPAC name of 4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile (CID 656412) is 4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile.
What is the SMILES notation for 4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile?
The canonical SMILES for 4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile is N#CCCCS(=O)(=O)c1nnnn1-c1ccccc1.
What is the InChIKey of 4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile?
The InChIKey is ACNDIYANAZBFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S/c12-8-4-5-9-19(17,18)11-13-14-15-16(11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,9H2.
What are the key properties of 4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile?
4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile has a molecular weight of 277.31 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenyltetrazol-5-yl)sulfonylbutanenitrile is sourced from PubChem (CID 656412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).