sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate

C15H11ClN3NaS — CID 23697615

IUPACsodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate
SMILES[Na+].[S-]c1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C15H12ClN3S.Na/c16-13-8-6-12(7-9-13)14-17-18-15(20)19(14)10-11-4-2-1-3-5-11;/h1-9H,10H2,(H,18,20);/q;+1/p-1
InChIKeyFAVURECPANOVMS-UHFFFAOYSA-M
MW323.78 g/mol
LogP0.56
Rot. Bonds3

About sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate

sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate (PubChem CID 23697615) has the molecular formula C15H11ClN3NaS and a molecular weight of 323.78 g/mol. Its IUPAC name is sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Namesodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate
PubChem CID23697615
Molecular FormulaC15H11ClN3NaS
Molecular Weight323.78 g/mol
Exact Mass323.03
IUPAC Namesodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate
SMILES[Na+].[S-]c1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C15H12ClN3S.Na/c16-13-8-6-12(7-9-13)14-17-18-15(20)19(14)10-11-4-2-1-3-5-11;/h1-9H,10H2,(H,18,20);/q;+1/p-1
InChIKeyFAVURECPANOVMS-UHFFFAOYSA-M
XLogP0.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate?
The IUPAC name of sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate (CID 23697615) is sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate.
What is the SMILES notation for sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate?
The canonical SMILES for sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate is [Na+].[S-]c1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1.
What is the InChIKey of sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate?
The InChIKey is FAVURECPANOVMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12ClN3S.Na/c16-13-8-6-12(7-9-13)14-17-18-15(20)19(14)10-11-4-2-1-3-5-11;/h1-9H,10H2,(H,18,20);/q;+1/p-1.
What are the key properties of sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate?
sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate has a molecular weight of 323.78 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-benzyl-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 23697615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).