(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile

C19H15N3OS — CID 8831623

IUPAC(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile
SMILESCSc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C19H15N3OS/c1-13-3-7-15(8-4-13)18-21-19(23-22-18)16(12-20)11-14-5-9-17(24-2)10-6-14/h3-11H,1-2H3/b16-11+
InChIKeyYRTDUQSDRHACST-LFIBNONCSA-N
MW333.42 g/mol
LogP4.83
Rot. Bonds4

About (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile

(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile (PubChem CID 8831623) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile
PubChem CID8831623
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile
SMILESCSc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C19H15N3OS/c1-13-3-7-15(8-4-13)18-21-19(23-22-18)16(12-20)11-14-5-9-17(24-2)10-6-14/h3-11H,1-2H3/b16-11+
InChIKeyYRTDUQSDRHACST-LFIBNONCSA-N
XLogP4.83
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9335233
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 9341526
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 135828364
5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034334
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 39773222
5-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 9041756
(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 9341531
(Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 50898016
5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9035610
(E)-3-(4-hydroxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 135577056
2-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 2858074
(E)-2-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfanylphenyl]prop-2-enenitrile
CID 126249436

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile (CID 8831623) is (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile is CSc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)no2)cc1.
What is the InChIKey of (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
The InChIKey is YRTDUQSDRHACST-LFIBNONCSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-13-3-7-15(8-4-13)18-21-19(23-22-18)16(12-20)11-14-5-9-17(24-2)10-6-14/h3-11H,1-2H3/b16-11+.
What are the key properties of (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile?
(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile has a molecular weight of 333.42 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile is sourced from PubChem (CID 8831623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).