2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

C20H21ClN6OS — CID 980304

IUPAC2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESNc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1-c1ccccc1
InChIInChI=1S/C20H21ClN6OS/c21-15-5-4-8-17(13-15)25-9-11-26(12-10-25)18(28)14-29-20-24-23-19(22)27(20)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H2,22,23)
InChIKeyQHIIMQHGRKBEBC-UHFFFAOYSA-N
MW428.95 g/mol
LogP2.94
Rot. Bonds5

About 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 980304) has the molecular formula C20H21ClN6OS and a molecular weight of 428.95 g/mol. Its IUPAC name is 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID980304
Molecular FormulaC20H21ClN6OS
Molecular Weight428.95 g/mol
Exact Mass428.12
IUPAC Name2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESNc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1-c1ccccc1
InChIInChI=1S/C20H21ClN6OS/c21-15-5-4-8-17(13-15)25-9-11-26(12-10-25)18(28)14-29-20-24-23-19(22)27(20)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H2,22,23)
InChIKeyQHIIMQHGRKBEBC-UHFFFAOYSA-N
XLogP2.94
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (CID 980304) is 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is Nc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is QHIIMQHGRKBEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6OS/c21-15-5-4-8-17(13-15)25-9-11-26(12-10-25)18(28)14-29-20-24-23-19(22)27(20)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H2,22,23).
What are the key properties of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 428.95 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 980304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).