[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone

C20H24N6OS — CID 55853214

IUPAC[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(SC(C)C)cc3)CC2)n2ncnc2n1
InChIInChI=1S/C20H24N6OS/c1-14(2)28-17-6-4-16(5-7-17)19(27)25-10-8-24(9-11-25)18-12-15(3)23-20-21-13-22-26(18)20/h4-7,12-14H,8-11H2,1-3H3
InChIKeyLLYYKYBNGNQIAZ-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.90
Rot. Bonds4

About [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone

[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone (PubChem CID 55853214) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
PubChem CID55853214
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(SC(C)C)cc3)CC2)n2ncnc2n1
InChIInChI=1S/C20H24N6OS/c1-14(2)28-17-6-4-16(5-7-17)19(27)25-10-8-24(9-11-25)18-12-15(3)23-20-21-13-22-26(18)20/h4-7,12-14H,8-11H2,1-3H3
InChIKeyLLYYKYBNGNQIAZ-UHFFFAOYSA-N
XLogP2.90
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
(3-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 38014441
(3,5-dimethylfuran-2-yl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 136512682
furan-2-yl-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 646747
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-methylpyrrolo[2,3-b]pyridin-6-yl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 162636642
5-methyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 163347886
2-amino-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-2-phenylpropan-1-one
CID 120596320
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 55940834
[3-[(3-methylphenyl)methoxy]phenyl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 38012746
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
[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 55601212

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone?
The IUPAC name of [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone (CID 55853214) is [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone?
The canonical SMILES for [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone is Cc1cc(N2CCN(C(=O)c3ccc(SC(C)C)cc3)CC2)n2ncnc2n1.
What is the InChIKey of [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone?
The InChIKey is LLYYKYBNGNQIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-14(2)28-17-6-4-16(5-7-17)19(27)25-10-8-24(9-11-25)18-12-15(3)23-20-21-13-22-26(18)20/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone?
[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone has a molecular weight of 396.52 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone is sourced from PubChem (CID 55853214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).