4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C20H20N4OS — CID 2045841

IUPAC4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCCn1c(COc2ccc(C)cc2)nnc1SCc1ccc(C#N)cc1
InChIInChI=1S/C20H20N4OS/c1-3-24-19(13-25-18-10-4-15(2)5-11-18)22-23-20(24)26-14-17-8-6-16(12-21)7-9-17/h4-11H,3,13-14H2,1-2H3
InChIKeySZAKWCMAJDDKGG-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.35
Rot. Bonds7

About 4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 2045841) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID2045841
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCCn1c(COc2ccc(C)cc2)nnc1SCc1ccc(C#N)cc1
InChIInChI=1S/C20H20N4OS/c1-3-24-19(13-25-18-10-4-15(2)5-11-18)22-23-20(24)26-14-17-8-6-16(12-21)7-9-17/h4-11H,3,13-14H2,1-2H3
InChIKeySZAKWCMAJDDKGG-UHFFFAOYSA-N
XLogP4.35
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 2045841) is 4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is CCn1c(COc2ccc(C)cc2)nnc1SCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is SZAKWCMAJDDKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-3-24-19(13-25-18-10-4-15(2)5-11-18)22-23-20(24)26-14-17-8-6-16(12-21)7-9-17/h4-11H,3,13-14H2,1-2H3.
What are the key properties of 4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 364.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 2045841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).