[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium

C8H10BrN6+ — CID 177145728

IUPAC[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium
SMILESC[C@H]([NH3+])c1ncnn1-c1ncc(Br)cn1
InChIInChI=1S/C8H9BrN6/c1-5(10)7-13-4-14-15(7)8-11-2-6(9)3-12-8/h2-5H,10H2,1H3/p+1/t5-/m0/s1
InChIKeySNVXNXJCSOKTFC-YFKPBYRVSA-O
MW270.11 g/mol
LogP0.12
Rot. Bonds2

About [(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium

[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium (PubChem CID 177145728) has the molecular formula C8H10BrN6+ and a molecular weight of 270.11 g/mol. Its IUPAC name is [(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium
PubChem CID177145728
Molecular FormulaC8H10BrN6+
Molecular Weight270.11 g/mol
Exact Mass269.01
IUPAC Name[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium
SMILESC[C@H]([NH3+])c1ncnn1-c1ncc(Br)cn1
InChIInChI=1S/C8H9BrN6/c1-5(10)7-13-4-14-15(7)8-11-2-6(9)3-12-8/h2-5H,10H2,1H3/p+1/t5-/m0/s1
InChIKeySNVXNXJCSOKTFC-YFKPBYRVSA-O
XLogP0.12
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium?
The IUPAC name of [(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium (CID 177145728) is [(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium.
What is the SMILES notation for [(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium?
The canonical SMILES for [(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium is C[C@H]([NH3+])c1ncnn1-c1ncc(Br)cn1.
What is the InChIKey of [(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium?
The InChIKey is SNVXNXJCSOKTFC-YFKPBYRVSA-O. The full InChI is InChI=1S/C8H9BrN6/c1-5(10)7-13-4-14-15(7)8-11-2-6(9)3-12-8/h2-5H,10H2,1H3/p+1/t5-/m0/s1.
What are the key properties of [(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium?
[(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium has a molecular weight of 270.11 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[2-(5-bromopyrimidin-2-yl)-1,2,4-triazol-3-yl]ethyl]azanium is sourced from PubChem (CID 177145728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).