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

C20H18N4S — CID 3705659

IUPAC4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESC=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C20H18N4S/c1-3-12-24-19(18-10-4-15(2)5-11-18)22-23-20(24)25-14-17-8-6-16(13-21)7-9-17/h3-11H,1,12,14H2,2H3
InChIKeyAIBBGJJMTONBBB-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.60
Rot. Bonds6

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

4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 3705659) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID3705659
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESC=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C20H18N4S/c1-3-12-24-19(18-10-4-15(2)5-11-18)22-23-20(24)25-14-17-8-6-16(13-21)7-9-17/h3-11H,1,12,14H2,2H3
InChIKeyAIBBGJJMTONBBB-UHFFFAOYSA-N
XLogP4.60
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
CID 121304510
CID 121304510
3-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2561205
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 16303954
4-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzonitrile
CID 665032
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
3-Benzylsulfanyl-5-cyclohexyl-4-ethyl-4H-[1,2,4]triazole
CID 865738
3-Butylsulfanyl-4-methyl-5-p-tolyl-4H-[1,2,4]triazole
CID 3167975
3-[(3,4-difluorobenzyl)sulfanyl]-4-(4-fluorobenzyl)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 4522913
5-[4''-(3-Butyl-5-isobutylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 9981071
5-[2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 10096735
5-[4''-(3-Butyl-5-phenethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 10323527

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 3705659) is 4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(C)cc1.
What is the InChIKey of 4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is AIBBGJJMTONBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-3-12-24-19(18-10-4-15(2)5-11-18)22-23-20(24)25-14-17-8-6-16(13-21)7-9-17/h3-11H,1,12,14H2,2H3.
What are the key properties of 4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 346.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 3705659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).