4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C23H18N4OS — CID 1264499

IUPAC4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H18N4OS/c24-15-18-11-13-19(14-12-18)17-29-23-26-25-22(16-28-21-9-5-2-6-10-21)27(23)20-7-3-1-4-8-20/h1-14H,16-17H2
InChIKeyPCDSVGGOZLHSAE-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.01
Rot. Bonds7

About 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 1264499) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID1264499
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H18N4OS/c24-15-18-11-13-19(14-12-18)17-29-23-26-25-22(16-28-21-9-5-2-6-10-21)27(23)20-7-3-1-4-8-20/h1-14H,16-17H2
InChIKeyPCDSVGGOZLHSAE-UHFFFAOYSA-N
XLogP5.01
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 1264499) is 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is PCDSVGGOZLHSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS/c24-15-18-11-13-19(14-12-18)17-29-23-26-25-22(16-28-21-9-5-2-6-10-21)27(23)20-7-3-1-4-8-20/h1-14H,16-17H2.
What are the key properties of 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 398.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 1264499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).