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Tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate

C15H24BrN5O2 — CID 155722577

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)[C@H]1CN(c2ncc(Br)nn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24BrN5O2/c1-10(2)11-9-20(13-17-8-12(16)18-19-13)6-7-21(11)14(22)23-15(3,4)5/h8,10-11H,6-7,9H2,1-5H3/t11-/m1/s1
InChIKeyYQSPUGMTNMTIKJ-LLVKDONJSA-N
MW386.29 g/mol
LogP2.72
Rot. Bonds2

About Tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate

Tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate (PubChem CID 155722577) has the molecular formula C15H24BrN5O2 and a molecular weight of 386.29 g/mol. Its IUPAC name is tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate
PubChem CID155722577
Molecular FormulaC15H24BrN5O2
Molecular Weight386.29 g/mol
Exact Mass385.11
IUPAC Nametert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)[C@H]1CN(c2ncc(Br)nn2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24BrN5O2/c1-10(2)11-9-20(13-17-8-12(16)18-19-13)6-7-21(11)14(22)23-15(3,4)5/h8,10-11H,6-7,9H2,1-5H3/t11-/m1/s1
InChIKeyYQSPUGMTNMTIKJ-LLVKDONJSA-N
XLogP2.72
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of Tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate (CID 155722577) is tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for Tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate is CC(C)[C@H]1CN(c2ncc(Br)nn2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of Tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is YQSPUGMTNMTIKJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24BrN5O2/c1-10(2)11-9-20(13-17-8-12(16)18-19-13)6-7-21(11)14(22)23-15(3,4)5/h8,10-11H,6-7,9H2,1-5H3/t11-/m1/s1.
What are the key properties of Tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate?
Tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 386.29 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 155722577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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