3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C18H14Cl2N4S — CID 26482209

IUPAC3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCc1ccc(-n2c(SCCC#N)nnc2-c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C18H14Cl2N4S/c1-12-3-8-15(11-16(12)20)24-17(13-4-6-14(19)7-5-13)22-23-18(24)25-10-2-9-21/h3-8,11H,2,10H2,1H3
InChIKeyUFZQHFHZLFICIJ-UHFFFAOYSA-N
MW389.31 g/mol
LogP5.56
Rot. Bonds5

About 3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 26482209) has the molecular formula C18H14Cl2N4S and a molecular weight of 389.31 g/mol. Its IUPAC name is 3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID26482209
Molecular FormulaC18H14Cl2N4S
Molecular Weight389.31 g/mol
Exact Mass388.03
IUPAC Name3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCc1ccc(-n2c(SCCC#N)nnc2-c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C18H14Cl2N4S/c1-12-3-8-15(11-16(12)20)24-17(13-4-6-14(19)7-5-13)22-23-18(24)25-10-2-9-21/h3-8,11H,2,10H2,1H3
InChIKeyUFZQHFHZLFICIJ-UHFFFAOYSA-N
XLogP5.56
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.31
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 26482209) is 3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is Cc1ccc(-n2c(SCCC#N)nnc2-c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is UFZQHFHZLFICIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4S/c1-12-3-8-15(11-16(12)20)24-17(13-4-6-14(19)7-5-13)22-23-18(24)25-10-2-9-21/h3-8,11H,2,10H2,1H3.
What are the key properties of 3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 389.31 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 26482209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).