3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C23H18N4OS — CID 2961283

IUPAC3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(-c3ccccc3O)n2Cc2ccccc2)c1
InChIInChI=1S/C23H18N4OS/c24-14-18-9-6-10-19(13-18)16-29-23-26-25-22(20-11-4-5-12-21(20)28)27(23)15-17-7-2-1-3-8-17/h1-13,28H,15-16H2
InChIKeyJGAKAOVSHBKIKJ-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.86
Rot. Bonds6

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

3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 2961283) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID2961283
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2nnc(-c3ccccc3O)n2Cc2ccccc2)c1
InChIInChI=1S/C23H18N4OS/c24-14-18-9-6-10-19(13-18)16-29-23-26-25-22(20-11-4-5-12-21(20)28)27(23)15-17-7-2-1-3-8-17/h1-13,28H,15-16H2
InChIKeyJGAKAOVSHBKIKJ-UHFFFAOYSA-N
XLogP4.86
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 2961283) is 3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2nnc(-c3ccccc3O)n2Cc2ccccc2)c1.
What is the InChIKey of 3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is JGAKAOVSHBKIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS/c24-14-18-9-6-10-19(13-18)16-29-23-26-25-22(20-11-4-5-12-21(20)28)27(23)15-17-7-2-1-3-8-17/h1-13,28H,15-16H2.
What are the key properties of 3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 398.49 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 2961283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).