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

C14H15ClN4O2 — CID 53193569

IUPAC2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
SMILESCc1nnc2n1CCN(C(=O)COc1ccc(Cl)cc1)C2
InChIInChI=1S/C14H15ClN4O2/c1-10-16-17-13-8-18(6-7-19(10)13)14(20)9-21-12-4-2-11(15)3-5-12/h2-5H,6-9H2,1H3
InChIKeyRWBPICKRHHZJPV-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.66
Rot. Bonds3

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

2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone (PubChem CID 53193569) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 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)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
PubChem CID53193569
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
SMILESCc1nnc2n1CCN(C(=O)COc1ccc(Cl)cc1)C2
InChIInChI=1S/C14H15ClN4O2/c1-10-16-17-13-8-18(6-7-19(10)13)14(20)9-21-12-4-2-11(15)3-5-12/h2-5H,6-9H2,1H3
InChIKeyRWBPICKRHHZJPV-UHFFFAOYSA-N
XLogP1.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.66
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)ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone (CID 53193569) is 2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone.
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)ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone is Cc1nnc2n1CCN(C(=O)COc1ccc(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)ethanone?
The InChIKey is RWBPICKRHHZJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-10-16-17-13-8-18(6-7-19(10)13)14(20)9-21-12-4-2-11(15)3-5-12/h2-5H,6-9H2,1H3.
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)ethanone?
2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone has a molecular weight of 306.75 g/mol, XLogP of 1.66, 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)ethanone is sourced from PubChem (CID 53193569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).