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

C15H17ClN4O2 — CID 53193561

IUPAC2-(4-chloro-2-methylphenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCn2c(C)nnc2C1
InChIInChI=1S/C15H17ClN4O2/c1-10-7-12(16)3-4-13(10)22-9-15(21)19-5-6-20-11(2)17-18-14(20)8-19/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyZWRKNKYCVDWHRS-UHFFFAOYSA-N
MW320.78 g/mol
LogP1.97
Rot. Bonds3

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

2-(4-chloro-2-methylphenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone (PubChem CID 53193561) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
PubChem CID53193561
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCn2c(C)nnc2C1
InChIInChI=1S/C15H17ClN4O2/c1-10-7-12(16)3-4-13(10)22-9-15(21)19-5-6-20-11(2)17-18-14(20)8-19/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyZWRKNKYCVDWHRS-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-1-[5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-ethanone
CID 53193613
4-[1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 53565716
1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(2-phenoxyethoxy)ethanone
CID 53566958
2-(4-Chlorophenoxy)-1-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 53577167
3-methyl-7-[2-(2-methylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53578442
2-(4-Chlorophenoxy)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 53584110
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
2-(4-chlorophenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 53193569
2-(3-Chlorophenoxy)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-7-YL}propan-1-one
CID 53193575
2-(4-Chlorophenoxy)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-7-YL}propan-1-one
CID 53193612
2-(3-chlorophenoxy)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 53193619
2-(4-chlorophenoxy)-1-[3-isopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-propanone
CID 53193641

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone (CID 53193561) is 2-(4-chloro-2-methylphenoxy)-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-chloro-2-methylphenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CCn2c(C)nnc2C1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
The InChIKey is ZWRKNKYCVDWHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-10-7-12(16)3-4-13(10)22-9-15(21)19-5-6-20-11(2)17-18-14(20)8-19/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?
2-(4-chloro-2-methylphenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone has a molecular weight of 320.78 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone is sourced from PubChem (CID 53193561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).