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

C20H21ClN6OS — CID 650244

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nnc1-c1ccncc1
InChIInChI=1S/C20H21ClN6OS/c1-25-19(15-5-7-22-8-6-15)23-24-20(25)29-14-18(28)27-11-9-26(10-12-27)17-4-2-3-16(21)13-17/h2-8,13H,9-12,14H2,1H3
InChIKeyDBHHQLOCDSTKJC-UHFFFAOYSA-N
MW428.95 g/mol
LogP2.97
Rot. Bonds5

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

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 650244) has the molecular formula C20H21ClN6OS and a molecular weight of 428.95 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID650244
Molecular FormulaC20H21ClN6OS
Molecular Weight428.95 g/mol
Exact Mass428.12
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nnc1-c1ccncc1
InChIInChI=1S/C20H21ClN6OS/c1-25-19(15-5-7-22-8-6-15)23-24-20(25)29-14-18(28)27-11-9-26(10-12-27)17-4-2-3-16(21)13-17/h2-8,13H,9-12,14H2,1H3
InChIKeyDBHHQLOCDSTKJC-UHFFFAOYSA-N
XLogP2.97
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 650244) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nnc1-c1ccncc1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is DBHHQLOCDSTKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6OS/c1-25-19(15-5-7-22-8-6-15)23-24-20(25)29-14-18(28)27-11-9-26(10-12-27)17-4-2-3-16(21)13-17/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 428.95 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 650244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).