4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile

C24H18N4O2S — CID 1144019

IUPAC4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H18N4O2S/c25-15-18-11-13-21(14-12-18)30-16-23-26-27-24(28(23)20-9-5-2-6-10-20)31-17-22(29)19-7-3-1-4-8-19/h1-14H,16-17H2
InChIKeyUVASRTKYTLEFCW-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.69
Rot. Bonds8

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

4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile (PubChem CID 1144019) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
PubChem CID1144019
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC Name4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H18N4O2S/c25-15-18-11-13-21(14-12-18)30-16-23-26-27-24(28(23)20-9-5-2-6-10-20)31-17-22(29)19-7-3-1-4-8-19/h1-14H,16-17H2
InChIKeyUVASRTKYTLEFCW-UHFFFAOYSA-N
XLogP4.69
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The IUPAC name of 4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile (CID 1144019) is 4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The canonical SMILES for 4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile is N#Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
The InChIKey is UVASRTKYTLEFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c25-15-18-11-13-21(14-12-18)30-16-23-26-27-24(28(23)20-9-5-2-6-10-20)31-17-22(29)19-7-3-1-4-8-19/h1-14H,16-17H2.
What are the key properties of 4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile?
4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile has a molecular weight of 426.50 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 1144019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).