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

C19H16N4OS — CID 713086

IUPAC3-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESC=CCn1c(SCc2cccc(C#N)c2)nnc1-c1ccccc1O
InChIInChI=1S/C19H16N4OS/c1-2-10-23-18(16-8-3-4-9-17(16)24)21-22-19(23)25-13-15-7-5-6-14(11-15)12-20/h2-9,11,24H,1,10,13H2
InChIKeyWQBPTKNUZRHSMH-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.00
Rot. Bonds6

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

3-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 713086) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID713086
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name3-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESC=CCn1c(SCc2cccc(C#N)c2)nnc1-c1ccccc1O
InChIInChI=1S/C19H16N4OS/c1-2-10-23-18(16-8-3-4-9-17(16)24)21-22-19(23)25-13-15-7-5-6-14(11-15)12-20/h2-9,11,24H,1,10,13H2
InChIKeyWQBPTKNUZRHSMH-UHFFFAOYSA-N
XLogP4.00
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-Dihydro-6-methylthiazolo(2,3-c)-1,2,4-triazol-3-yl)phenol
CID 355466
4-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 865786
2-[4-Benzyl-5-(2-morpholin-4-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-phenol
CID 649060
[5-(2-Hydroxy-phenyl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 653578
N-benzyl-2-((4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1253378
2-{[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2208276
2-({[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzonitrile
CID 2211994
[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 649373
2-{[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 645077
2-[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid ethyl ester
CID 654779
N-cyclohexyl-2-{[5-(2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 135547365
2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(tert-butyl)acetamide
CID 894609

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 713086) is 3-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is C=CCn1c(SCc2cccc(C#N)c2)nnc1-c1ccccc1O.
What is the InChIKey of 3-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is WQBPTKNUZRHSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-2-10-23-18(16-8-3-4-9-17(16)24)21-22-19(23)25-13-15-7-5-6-14(11-15)12-20/h2-9,11,24H,1,10,13H2.
What are the key properties of 3-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
3-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 348.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 713086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).