1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one

C23H30N6OS — CID 46092714

IUPAC1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCN(c2nc3nccc(-c4ccc(C(C)(C)C)cc4)n3n2)CC1
InChIInChI=1S/C23H30N6OS/c1-23(2,3)18-7-5-17(6-8-18)19-9-11-24-21-25-22(26-29(19)21)28-14-12-27(13-15-28)20(30)10-16-31-4/h5-9,11H,10,12-16H2,1-4H3
InChIKeyXRCUJCYJUUGFCO-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.49
Rot. Bonds5

About 1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one

1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 46092714) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID46092714
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCN(c2nc3nccc(-c4ccc(C(C)(C)C)cc4)n3n2)CC1
InChIInChI=1S/C23H30N6OS/c1-23(2,3)18-7-5-17(6-8-18)19-9-11-24-21-25-22(26-29(19)21)28-14-12-27(13-15-28)20(30)10-16-31-4/h5-9,11H,10,12-16H2,1-4H3
InChIKeyXRCUJCYJUUGFCO-UHFFFAOYSA-N
XLogP3.49
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one with MolForge

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Related Compounds

methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate
CID 46092716
(4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092766
1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 46092711
methyl 6-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-6-oxohexanoate
CID 46091447
2-chloro-1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 46091514
2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 46092791
(2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 92758144
[2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092739
(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092841
(2-methylphenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092746
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46092801
7-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1473228

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one (CID 46092714) is 1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCN(c2nc3nccc(-c4ccc(C(C)(C)C)cc4)n3n2)CC1.
What is the InChIKey of 1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is XRCUJCYJUUGFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS/c1-23(2,3)18-7-5-17(6-8-18)19-9-11-24-21-25-22(26-29(19)21)28-14-12-27(13-15-28)20(30)10-16-31-4/h5-9,11H,10,12-16H2,1-4H3.
What are the key properties of 1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one?
1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 438.60 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 46092714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).