(2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one

C16H23ClN6O — CID 92758144

IUPAC(2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one
SMILESC[C@H](Cl)C(=O)N1CCN(c2nc3nccc(C(C)(C)C)n3n2)CC1
InChIInChI=1S/C16H23ClN6O/c1-11(17)13(24)21-7-9-22(10-8-21)15-19-14-18-6-5-12(16(2,3)4)23(14)20-15/h5-6,11H,7-10H2,1-4H3/t11-/m0/s1
InChIKeyOEELRVMOWLAWLT-NSHDSACASA-N
MW350.85 g/mol
LogP1.70
Rot. Bonds2

About (2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one

(2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one (PubChem CID 92758144) has the molecular formula C16H23ClN6O and a molecular weight of 350.85 g/mol. Its IUPAC name is (2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one
PubChem CID92758144
Molecular FormulaC16H23ClN6O
Molecular Weight350.85 g/mol
Exact Mass350.16
IUPAC Name(2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one
SMILESC[C@H](Cl)C(=O)N1CCN(c2nc3nccc(C(C)(C)C)n3n2)CC1
InChIInChI=1S/C16H23ClN6O/c1-11(17)13(24)21-7-9-22(10-8-21)15-19-14-18-6-5-12(16(2,3)4)23(14)20-15/h5-6,11H,7-10H2,1-4H3/t11-/m0/s1
InChIKeyOEELRVMOWLAWLT-NSHDSACASA-N
XLogP1.70
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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
methyl 2-[4-[7-(4-tert-butylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-oxoacetate
CID 46092716
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
1-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 46092711
(4-tert-butylphenyl)-[4-[7-(4-cyclohexylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092766
(2R)-2-chloro-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 93378573
2-chloro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 54592434
(6-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone
CID 46092923
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
N-[1-(4-tert-butylphenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 60543582
2-chloro-1-[4-(6-ethoxy-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 146085937
[4-[7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46092801

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one?
The IUPAC name of (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) is (2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one.
What is the SMILES notation for (2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one?
The canonical SMILES for (2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one is C[C@H](Cl)C(=O)N1CCN(c2nc3nccc(C(C)(C)C)n3n2)CC1.
What is the InChIKey of (2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one?
The InChIKey is OEELRVMOWLAWLT-NSHDSACASA-N. The full InChI is InChI=1S/C16H23ClN6O/c1-11(17)13(24)21-7-9-22(10-8-21)15-19-14-18-6-5-12(16(2,3)4)23(14)20-15/h5-6,11H,7-10H2,1-4H3/t11-/m0/s1.
What are the key properties of (2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one?
(2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one has a molecular weight of 350.85 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]-2-chloropropan-1-one is sourced from PubChem (CID 92758144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).