4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one

C6H4BrN5O — CID 107410589

IUPAC4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1cnc(Br)cn1
InChIInChI=1S/C6H4BrN5O/c7-4-1-9-5(2-8-4)12-3-10-11-6(12)13/h1-3H,(H,11,13)
InChIKeyLAYSRJVVLKXEEO-UHFFFAOYSA-N
MW242.04 g/mol
LogP0.11
Rot. Bonds1

About 4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one

4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 107410589) has the molecular formula C6H4BrN5O and a molecular weight of 242.04 g/mol. Its IUPAC name is 4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID107410589
Molecular FormulaC6H4BrN5O
Molecular Weight242.04 g/mol
Exact Mass240.96
IUPAC Name4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1cnc(Br)cn1
InChIInChI=1S/C6H4BrN5O/c7-4-1-9-5(2-8-4)12-3-10-11-6(12)13/h1-3H,(H,11,13)
InChIKeyLAYSRJVVLKXEEO-UHFFFAOYSA-N
XLogP0.11
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.04
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one (CID 107410589) is 4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1cnc(Br)cn1.
What is the InChIKey of 4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is LAYSRJVVLKXEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN5O/c7-4-1-9-5(2-8-4)12-3-10-11-6(12)13/h1-3H,(H,11,13).
What are the key properties of 4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one?
4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 242.04 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrazin-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).