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

C21H13Cl2N5S — CID 25475386

IUPAC2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C21H13Cl2N5S/c22-16-8-9-17(18(23)11-16)19-26-27-21(28(19)13-14-5-2-1-3-6-14)29-20-15(12-24)7-4-10-25-20/h1-11H,13H2
InChIKeyWQSKPSLBMSEYEM-UHFFFAOYSA-N
MW438.34 g/mol
LogP5.72
Rot. Bonds5

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

2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile (PubChem CID 25475386) has the molecular formula C21H13Cl2N5S and a molecular weight of 438.34 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
PubChem CID25475386
Molecular FormulaC21H13Cl2N5S
Molecular Weight438.34 g/mol
Exact Mass437.03
IUPAC Name2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIInChI=1S/C21H13Cl2N5S/c22-16-8-9-17(18(23)11-16)19-26-27-21(28(19)13-14-5-2-1-3-6-14)29-20-15(12-24)7-4-10-25-20/h1-11H,13H2
InChIKeyWQSKPSLBMSEYEM-UHFFFAOYSA-N
XLogP5.72
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.34
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile (CID 25475386) is 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile is N#Cc1cccnc1Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The InChIKey is WQSKPSLBMSEYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5S/c22-16-8-9-17(18(23)11-16)19-26-27-21(28(19)13-14-5-2-1-3-6-14)29-20-15(12-24)7-4-10-25-20/h1-11H,13H2.
What are the key properties of 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile has a molecular weight of 438.34 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 25475386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).