4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol

C13H15BrN4O — CID 82981094

IUPAC4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol
SMILESCC(c1cc(Br)ccc1O)N1CCn2cnnc2C1
InChIInChI=1S/C13H15BrN4O/c1-9(11-6-10(14)2-3-12(11)19)17-4-5-18-8-15-16-13(18)7-17/h2-3,6,8-9,19H,4-5,7H2,1H3
InChIKeyDSGHXCAAWGVGMN-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.32
Rot. Bonds2

About 4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol

4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol (PubChem CID 82981094) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol
PubChem CID82981094
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol
SMILESCC(c1cc(Br)ccc1O)N1CCn2cnnc2C1
InChIInChI=1S/C13H15BrN4O/c1-9(11-6-10(14)2-3-12(11)19)17-4-5-18-8-15-16-13(18)7-17/h2-3,6,8-9,19H,4-5,7H2,1H3
InChIKeyDSGHXCAAWGVGMN-UHFFFAOYSA-N
XLogP2.32
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol?
The IUPAC name of 4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol (CID 82981094) is 4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol is CC(c1cc(Br)ccc1O)N1CCn2cnnc2C1.
What is the InChIKey of 4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol?
The InChIKey is DSGHXCAAWGVGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-9(11-6-10(14)2-3-12(11)19)17-4-5-18-8-15-16-13(18)7-17/h2-3,6,8-9,19H,4-5,7H2,1H3.
What are the key properties of 4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol?
4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol has a molecular weight of 323.19 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]phenol is sourced from PubChem (CID 82981094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).