2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide

C22H18ClN5OS2 — CID 2590981

IUPAC2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C22H18ClN5OS2/c23-16-8-6-7-15(13-16)21-26-27-22(28(21)24)30-14-20(29)25-18-11-4-5-12-19(18)31-17-9-2-1-3-10-17/h1-13H,14,24H2,(H,25,29)
InChIKeyQCYBBXYLZHXFPC-UHFFFAOYSA-N
MW468.01 g/mol
LogP5.19
Rot. Bonds7

About 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide

2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide (PubChem CID 2590981) has the molecular formula C22H18ClN5OS2 and a molecular weight of 468.01 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
PubChem CID2590981
Molecular FormulaC22H18ClN5OS2
Molecular Weight468.01 g/mol
Exact Mass467.06
IUPAC Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
SMILESNn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C22H18ClN5OS2/c23-16-8-6-7-15(13-16)21-26-27-22(28(21)24)30-14-20(29)25-18-11-4-5-12-19(18)31-17-9-2-1-3-10-17/h1-13H,14,24H2,(H,25,29)
InChIKeyQCYBBXYLZHXFPC-UHFFFAOYSA-N
XLogP5.19
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.01
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide (CID 2590981) is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide is Nn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide?
The InChIKey is QCYBBXYLZHXFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5OS2/c23-16-8-6-7-15(13-16)21-26-27-22(28(21)24)30-14-20(29)25-18-11-4-5-12-19(18)31-17-9-2-1-3-10-17/h1-13H,14,24H2,(H,25,29).
What are the key properties of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide?
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide has a molecular weight of 468.01 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide is sourced from PubChem (CID 2590981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).