1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone

C18H20N6O2S — CID 654496

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nnc4ncccn34)CC2)cc1
InChIInChI=1S/C18H20N6O2S/c1-26-15-5-3-14(4-6-15)22-9-11-23(12-10-22)16(25)13-27-18-21-20-17-19-7-2-8-24(17)18/h2-8H,9-13H2,1H3
InChIKeyFJLQFZNRIJFZRW-UHFFFAOYSA-N
MW384.47 g/mol
LogP1.57
Rot. Bonds5

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone (PubChem CID 654496) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone
PubChem CID654496
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nnc4ncccn34)CC2)cc1
InChIInChI=1S/C18H20N6O2S/c1-26-15-5-3-14(4-6-15)22-9-11-23(12-10-22)16(25)13-27-18-21-20-17-19-7-2-8-24(17)18/h2-8H,9-13H2,1H3
InChIKeyFJLQFZNRIJFZRW-UHFFFAOYSA-N
XLogP1.57
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone (CID 654496) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone is COc1ccc(N2CCN(C(=O)CSc3nnc4ncccn34)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone?
The InChIKey is FJLQFZNRIJFZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-26-15-5-3-14(4-6-15)22-9-11-23(12-10-22)16(25)13-27-18-21-20-17-19-7-2-8-24(17)18/h2-8H,9-13H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone has a molecular weight of 384.47 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone is sourced from PubChem (CID 654496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).