2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one

C20H24N6O2S — CID 55853589

IUPAC2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(SC(C)C(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)cc1
InChIInChI=1S/C20H24N6O2S/c1-14-12-18(26-20(23-14)21-13-22-26)24-8-10-25(11-9-24)19(27)15(2)29-17-6-4-16(28-3)5-7-17/h4-7,12-13,15H,8-11H2,1-3H3
InChIKeyAQBHSFFSOKBDPO-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.27
Rot. Bonds5

About 2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one

2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one (PubChem CID 55853589) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
PubChem CID55853589
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(SC(C)C(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)cc1
InChIInChI=1S/C20H24N6O2S/c1-14-12-18(26-20(23-14)21-13-22-26)24-8-10-25(11-9-24)19(27)15(2)29-17-6-4-16(28-3)5-7-17/h4-7,12-13,15H,8-11H2,1-3H3
InChIKeyAQBHSFFSOKBDPO-UHFFFAOYSA-N
XLogP2.27
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55853214
(3-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 38014441
2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
2-methyl-3-(methylamino)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 119872490
1-(4-ethylpiperazin-1-yl)-2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 78870337
7-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 18191273
(2R)-2-(4-chlorophenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 987992
(3,5-dimethylfuran-2-yl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 136512682
5-methyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 163347886
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
furan-2-yl-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 646747
(2S)-2-(4-methoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 28632965

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one (CID 55853589) is 2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one is COc1ccc(SC(C)C(=O)N2CCN(c3cc(C)nc4ncnn34)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
The InChIKey is AQBHSFFSOKBDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-14-12-18(26-20(23-14)21-13-22-26)24-8-10-25(11-9-24)19(27)15(2)29-17-6-4-16(28-3)5-7-17/h4-7,12-13,15H,8-11H2,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one?
2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one has a molecular weight of 412.52 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55853589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).