3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C19H16N4S — CID 166195907

IUPAC3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCc1ccccc1/C=C/c1nc(SCc2cccc(C#N)c2)n[nH]1
InChIInChI=1S/C19H16N4S/c1-14-5-2-3-8-17(14)9-10-18-21-19(23-22-18)24-13-16-7-4-6-15(11-16)12-20/h2-11H,13H2,1H3,(H,21,22,23)/b10-9+
InChIKeyHVZNBZGBWKVGOD-MDZDMXLPSA-N
MW332.43 g/mol
LogP4.45
Rot. Bonds5

About 3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 166195907) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID166195907
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCc1ccccc1/C=C/c1nc(SCc2cccc(C#N)c2)n[nH]1
InChIInChI=1S/C19H16N4S/c1-14-5-2-3-8-17(14)9-10-18-21-19(23-22-18)24-13-16-7-4-6-15(11-16)12-20/h2-11H,13H2,1H3,(H,21,22,23)/b10-9+
InChIKeyHVZNBZGBWKVGOD-MDZDMXLPSA-N
XLogP4.45
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile with MolForge

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Related Compounds

3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42117282
3-[[5-[(4-chloro-3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7878890
3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
CID 55518003
N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 166334982
2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 40552199
3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
CID 16620207
5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 16620106
N-(1-methoxypropan-2-yl)-2-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17445617
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 2819343
3-(quinolin-2-ylsulfanylmethyl)benzonitrile
CID 7754771

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 166195907) is 3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is Cc1ccccc1/C=C/c1nc(SCc2cccc(C#N)c2)n[nH]1.
What is the InChIKey of 3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is HVZNBZGBWKVGOD-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H16N4S/c1-14-5-2-3-8-17(14)9-10-18-21-19(23-22-18)24-13-16-7-4-6-15(11-16)12-20/h2-11H,13H2,1H3,(H,21,22,23)/b10-9+.
What are the key properties of 3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 332.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 166195907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).