3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C24H22N4S — CID 2481226

IUPAC3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCCC#N)c(C)c1
InChIInChI=1S/C24H22N4S/c1-17-11-12-22(18(2)15-17)28-23(26-27-24(28)29-14-6-13-25)16-20-9-5-8-19-7-3-4-10-21(19)20/h3-5,7-12,15H,6,14,16H2,1-2H3
InChIKeyRFDFHXNZWLJSDA-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.63
Rot. Bonds6

About 3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 2481226) has the molecular formula C24H22N4S and a molecular weight of 398.54 g/mol. Its IUPAC name is 3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID2481226
Molecular FormulaC24H22N4S
Molecular Weight398.54 g/mol
Exact Mass398.16
IUPAC Name3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCCC#N)c(C)c1
InChIInChI=1S/C24H22N4S/c1-17-11-12-22(18(2)15-17)28-23(26-27-24(28)29-14-6-13-25)16-20-9-5-8-19-7-3-4-10-21(19)20/h3-5,7-12,15H,6,14,16H2,1-2H3
InChIKeyRFDFHXNZWLJSDA-UHFFFAOYSA-N
XLogP5.63
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthyl)acetamide
CID 16073053
3-Benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
CID 2743644
2-[[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]benzonitrile
CID 977415
4-methyl-3-(naphthalen-1-ylmethyl)-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 1316660
(4-Phenyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetonitrile
CID 646051
2-{[(5,7,9-Trimethyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]methyl}benzonitrile
CID 16015211
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 16073592
2-[(4,5-Diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanenitrile
CID 4858632
3-Benzyl-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 52374396
4-Phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 71521461
3-(benzylsulfanyl)-4,5-diphenyl-4H-1,2,4-triazole
CID 809897
3-[(3-fluorobenzyl)sulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole
CID 2040860

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 2481226) is 3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCCC#N)c(C)c1.
What is the InChIKey of 3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is RFDFHXNZWLJSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4S/c1-17-11-12-22(18(2)15-17)28-23(26-27-24(28)29-14-6-13-25)16-20-9-5-8-19-7-3-4-10-21(19)20/h3-5,7-12,15H,6,14,16H2,1-2H3.
What are the key properties of 3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 398.54 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 2481226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).