1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone

C20H21ClN6OS — CID 60608065

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C20H21ClN6OS/c1-15-4-2-7-18(12-15)27-20(22-23-24-27)29-14-19(28)26-10-8-25(9-11-26)17-6-3-5-16(21)13-17/h2-7,12-13H,8-11,14H2,1H3
InChIKeyXQDNLZHCOKPDQO-UHFFFAOYSA-N
MW428.95 g/mol
LogP3.07
Rot. Bonds5

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 60608065) 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-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID60608065
Molecular FormulaC20H21ClN6OS
Molecular Weight428.95 g/mol
Exact Mass428.12
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cccc(-n2nnnc2SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C20H21ClN6OS/c1-15-4-2-7-18(12-15)27-20(22-23-24-27)29-14-19(28)26-10-8-25(9-11-26)17-6-3-5-16(21)13-17/h2-7,12-13H,8-11,14H2,1H3
InChIKeyXQDNLZHCOKPDQO-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461417
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanylethanone
CID 1305905
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 18099155
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461398
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 4812098
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2503306
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461433
N-(3-chlorophenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648706
1-(2,6-dimethylmorpholin-4-yl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4589826
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46817430
1-(3-chlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]tetrazole
CID 8859943

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 60608065) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1cccc(-n2nnnc2SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is XQDNLZHCOKPDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6OS/c1-15-4-2-7-18(12-15)27-20(22-23-24-27)29-14-19(28)26-10-8-25(9-11-26)17-6-3-5-16(21)13-17/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 428.95 g/mol, XLogP of 3.07, 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-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 60608065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).