4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile

C20H18N4OS — CID 42976429

IUPAC4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
SMILESC=CCn1c(SCCOc2ccc(C#N)cc2)nnc1-c1ccccc1
InChIInChI=1S/C20H18N4OS/c1-2-12-24-19(17-6-4-3-5-7-17)22-23-20(24)26-14-13-25-18-10-8-16(15-21)9-11-18/h2-11H,1,12-14H2
InChIKeyABYOHELWTONWML-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.17
Rot. Bonds8

About 4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile

4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile (PubChem CID 42976429) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
PubChem CID42976429
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
SMILESC=CCn1c(SCCOc2ccc(C#N)cc2)nnc1-c1ccccc1
InChIInChI=1S/C20H18N4OS/c1-2-12-24-19(17-6-4-3-5-7-17)22-23-20(24)26-14-13-25-18-10-8-16(15-21)9-11-18/h2-11H,1,12-14H2
InChIKeyABYOHELWTONWML-UHFFFAOYSA-N
XLogP4.17
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 84601903
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 16541114
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 45008665
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole
CID 21012692
3-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7201988
N-(4-ethoxyphenyl)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 45009165
butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 84601915
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4837625
4-[5-(2-methoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 78827288
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 40930824
N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17415790

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile (CID 42976429) is 4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile is C=CCn1c(SCCOc2ccc(C#N)cc2)nnc1-c1ccccc1.
What is the InChIKey of 4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile?
The InChIKey is ABYOHELWTONWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-2-12-24-19(17-6-4-3-5-7-17)22-23-20(24)26-14-13-25-18-10-8-16(15-21)9-11-18/h2-11H,1,12-14H2.
What are the key properties of 4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile?
4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile has a molecular weight of 362.46 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 42976429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).