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

C12H12Cl2N4O — CID 82980876

IUPAC2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol
SMILESOc1c(Cl)cc(Cl)cc1CN1CCn2cnnc2C1
InChIInChI=1S/C12H12Cl2N4O/c13-9-3-8(12(19)10(14)4-9)5-17-1-2-18-7-15-16-11(18)6-17/h3-4,7,19H,1-2,5-6H2
InChIKeyJOIBXVXWFVAULB-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.31
Rot. Bonds2

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

2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol (PubChem CID 82980876) has the molecular formula C12H12Cl2N4O and a molecular weight of 299.16 g/mol. Its IUPAC name is 2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol.

Molecular Properties

Compound Name2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol
PubChem CID82980876
Molecular FormulaC12H12Cl2N4O
Molecular Weight299.16 g/mol
Exact Mass298.04
IUPAC Name2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol
SMILESOc1c(Cl)cc(Cl)cc1CN1CCn2cnnc2C1
InChIInChI=1S/C12H12Cl2N4O/c13-9-3-8(12(19)10(14)4-9)5-17-1-2-18-7-15-16-11(18)6-17/h3-4,7,19H,1-2,5-6H2
InChIKeyJOIBXVXWFVAULB-UHFFFAOYSA-N
XLogP2.31
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.31
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 2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol?
The IUPAC name of 2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol (CID 82980876) is 2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol.
What is the SMILES notation for 2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol?
The canonical SMILES for 2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol is Oc1c(Cl)cc(Cl)cc1CN1CCn2cnnc2C1.
What is the InChIKey of 2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol?
The InChIKey is JOIBXVXWFVAULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O/c13-9-3-8(12(19)10(14)4-9)5-17-1-2-18-7-15-16-11(18)6-17/h3-4,7,19H,1-2,5-6H2.
What are the key properties of 2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol?
2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol has a molecular weight of 299.16 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenol is sourced from PubChem (CID 82980876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).