3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C18H14Cl2N4S — CID 4856967

IUPAC3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESN#CCCSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C18H14Cl2N4S/c19-14-7-8-15(16(20)11-14)17-22-23-18(25-10-4-9-21)24(17)12-13-5-2-1-3-6-13/h1-3,5-8,11H,4,10,12H2
InChIKeyYOQHBCMYEUYBMM-UHFFFAOYSA-N
MW389.31 g/mol
LogP5.31
Rot. Bonds6

About 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 4856967) has the molecular formula C18H14Cl2N4S and a molecular weight of 389.31 g/mol. Its IUPAC name is 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID4856967
Molecular FormulaC18H14Cl2N4S
Molecular Weight389.31 g/mol
Exact Mass388.03
IUPAC Name3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESN#CCCSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C18H14Cl2N4S/c19-14-7-8-15(16(20)11-14)17-22-23-18(25-10-4-9-21)24(17)12-13-5-2-1-3-6-13/h1-3,5-8,11H,4,10,12H2
InChIKeyYOQHBCMYEUYBMM-UHFFFAOYSA-N
XLogP5.31
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.31
LogP ≤ 55.31
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

4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571390
4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 55329437
3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 2218151
5-[[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112777157
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
CID 25475386
3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4800069
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)-N-methylacetamide
CID 55839719
5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112785659
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 55980174
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide
CID 60533441
3-[(3-chlorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19728908
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7169932

Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 4856967) is 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is N#CCCSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1.
What is the InChIKey of 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is YOQHBCMYEUYBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4S/c19-14-7-8-15(16(20)11-14)17-22-23-18(25-10-4-9-21)24(17)12-13-5-2-1-3-6-13/h1-3,5-8,11H,4,10,12H2.
What are the key properties of 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 389.31 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 4856967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).