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

C14H17ClN6OS — CID 1094261

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN6OS/c1-19-14(16-17-18-19)23-10-13(22)21-7-5-20(6-8-21)12-4-2-3-11(15)9-12/h2-4,9H,5-8,10H2,1H3
InChIKeyZZTARYKQMTWHDP-UHFFFAOYSA-N
MW352.85 g/mol
LogP1.30
Rot. Bonds4

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

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 1094261) has the molecular formula C14H17ClN6OS and a molecular weight of 352.85 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID1094261
Molecular FormulaC14H17ClN6OS
Molecular Weight352.85 g/mol
Exact Mass352.09
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN6OS/c1-19-14(16-17-18-19)23-10-13(22)21-7-5-20(6-8-21)12-4-2-3-11(15)9-12/h2-4,9H,5-8,10H2,1H3
InChIKeyZZTARYKQMTWHDP-UHFFFAOYSA-N
XLogP1.30
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 51.30
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-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 1094261) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is ZZTARYKQMTWHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6OS/c1-19-14(16-17-18-19)23-10-13(22)21-7-5-20(6-8-21)12-4-2-3-11(15)9-12/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 352.85 g/mol, XLogP of 1.30, 4 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-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1094261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).