2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C19H22N6OS — CID 2550341

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1cc(C)n2nc(SCC(=O)N3CCN(c4ccccc4)CC3)nc2n1
InChIInChI=1S/C19H22N6OS/c1-14-12-15(2)25-18(20-14)21-19(22-25)27-13-17(26)24-10-8-23(9-11-24)16-6-4-3-5-7-16/h3-7,12H,8-11,13H2,1-2H3
InChIKeyAYVXIIIGUHZVDJ-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.18
Rot. Bonds4

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2550341) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2550341
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1cc(C)n2nc(SCC(=O)N3CCN(c4ccccc4)CC3)nc2n1
InChIInChI=1S/C19H22N6OS/c1-14-12-15(2)25-18(20-14)21-19(22-25)27-13-17(26)24-10-8-23(9-11-24)16-6-4-3-5-7-16/h3-7,12H,8-11,13H2,1-2H3
InChIKeyAYVXIIIGUHZVDJ-UHFFFAOYSA-N
XLogP2.18
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 10094689
2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 5076223
N-benzyl-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]propanamide
CID 4117175
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 4783745
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 5161833
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-[5-(4,6-dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 654672
2-{[5,7-dimethyl-6-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thio}-N-(2-piperazin-1-ylethyl)acetamide
CID 49800087
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 656024
4-Methyl-2-pyrimidinyl 2-oxo-2-(4-phenyl-1-piperazinyl)ethyl sulfide
CID 851620
2-(5-Amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-ylsulfanyl)-N-phenyl-acetamide
CID 1434077
1-{3-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]propyl}-1,3-dihydro-2H-benzimidazol-2-one
CID 2165095
N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2339896

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 2550341) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1cc(C)n2nc(SCC(=O)N3CCN(c4ccccc4)CC3)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is AYVXIIIGUHZVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-14-12-15(2)25-18(20-14)21-19(22-25)27-13-17(26)24-10-8-23(9-11-24)16-6-4-3-5-7-16/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 382.49 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2550341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).