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

C19H15BrN4OS — CID 2211994

IUPAC2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESC=CCn1c(SCc2ccccc2C#N)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C19H15BrN4OS/c1-2-9-24-18(16-10-15(20)7-8-17(16)25)22-23-19(24)26-12-14-6-4-3-5-13(14)11-21/h2-8,10,25H,1,9,12H2
InChIKeyJNEZRHXHCSMZEA-UHFFFAOYSA-N
MW427.33 g/mol
LogP4.76
Rot. Bonds6

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

2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 2211994) has the molecular formula C19H15BrN4OS and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID2211994
Molecular FormulaC19H15BrN4OS
Molecular Weight427.33 g/mol
Exact Mass426.01
IUPAC Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESC=CCn1c(SCc2ccccc2C#N)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C19H15BrN4OS/c1-2-9-24-18(16-10-15(20)7-8-17(16)25)22-23-19(24)26-12-14-6-4-3-5-13(14)11-21/h2-8,10,25H,1,9,12H2
InChIKeyJNEZRHXHCSMZEA-UHFFFAOYSA-N
XLogP4.76
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.76
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

3-({[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 713086
2-{[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2206516
2-({[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzonitrile
CID 952027
2-{[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2209246
[4-Benzyl-5-(2-hydroxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 3168998
[5-(2-Hydroxy-phenyl)-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 655666
N'-((E)-(5-Bromo-2-hydroxyphenyl)methylidene)-2-((5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetohydrazide
CID 135715663
Cambridge id 7009607
CID 1328635
2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-morpholinoethanone
CID 2956926
3-({[4-benzyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzonitrile
CID 2961283
4-bromo-2-{5-[(2-fluorobenzyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}phenol
CID 1295795
2-{4-allyl-5-[(2-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}phenol
CID 2296881

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 2211994) is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is C=CCn1c(SCc2ccccc2C#N)nnc1-c1cc(Br)ccc1O.
What is the InChIKey of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is JNEZRHXHCSMZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4OS/c1-2-9-24-18(16-10-15(20)7-8-17(16)25)22-23-19(24)26-12-14-6-4-3-5-13(14)11-21/h2-8,10,25H,1,9,12H2.
What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 427.33 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 2211994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).