2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one

C15H17ClN4O2 — CID 53193568

IUPAC2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESCc1nnc2n1CCN(C(=O)C(C)Oc1ccc(Cl)cc1)C2
InChIInChI=1S/C15H17ClN4O2/c1-10(22-13-5-3-12(16)4-6-13)15(21)19-7-8-20-11(2)17-18-14(20)9-19/h3-6,10H,7-9H2,1-2H3
InChIKeyFQHQZBJOUVKGNX-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.05
Rot. Bonds3

About 2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one

2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (PubChem CID 53193568) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
PubChem CID53193568
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
SMILESCc1nnc2n1CCN(C(=O)C(C)Oc1ccc(Cl)cc1)C2
InChIInChI=1S/C15H17ClN4O2/c1-10(22-13-5-3-12(16)4-6-13)15(21)19-7-8-20-11(2)17-18-14(20)9-19/h3-6,10H,7-9H2,1-2H3
InChIKeyFQHQZBJOUVKGNX-UHFFFAOYSA-N
XLogP2.05
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one (CID 53193568) is 2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is Cc1nnc2n1CCN(C(=O)C(C)Oc1ccc(Cl)cc1)C2.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
The InChIKey is FQHQZBJOUVKGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-10(22-13-5-3-12(16)4-6-13)15(21)19-7-8-20-11(2)17-18-14(20)9-19/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one?
2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one has a molecular weight of 320.78 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one is sourced from PubChem (CID 53193568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).