5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile

C21H23N5OS — CID 112779100

IUPAC5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile
SMILESN#CCCCCSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C21H23N5OS/c22-13-7-3-9-15-28-21-23-19-18(17-12-6-2-8-14-25(17)21)20(27)26(24-19)16-10-4-1-5-11-16/h1,4-5,10-11H,2-3,6-9,12,14-15H2
InChIKeyPPRNEYRWAJGPMA-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.05
Rot. Bonds6

About 5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile

5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile (PubChem CID 112779100) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile
PubChem CID112779100
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile
SMILESN#CCCCCSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C21H23N5OS/c22-13-7-3-9-15-28-21-23-19-18(17-12-6-2-8-14-25(17)21)20(27)26(24-19)16-10-4-1-5-11-16/h1,4-5,10-11H,2-3,6-9,12,14-15H2
InChIKeyPPRNEYRWAJGPMA-UHFFFAOYSA-N
XLogP4.05
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.05
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 5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile?
The IUPAC name of 5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile (CID 112779100) is 5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile is N#CCCCCSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2.
What is the InChIKey of 5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile?
The InChIKey is PPRNEYRWAJGPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c22-13-7-3-9-15-28-21-23-19-18(17-12-6-2-8-14-25(17)21)20(27)26(24-19)16-10-4-1-5-11-16/h1,4-5,10-11H,2-3,6-9,12,14-15H2.
What are the key properties of 5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile?
5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile has a molecular weight of 393.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-oxo-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-8-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 112779100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).