ethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate

C16H17ClN4O4 — CID 91908446

IUPACethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc2n(c1=O)CCN(Cc1cccc(Cl)c1)C2=O
InChIInChI=1S/C16H17ClN4O4/c1-2-25-13(22)10-21-16(24)20-7-6-19(15(23)14(20)18-21)9-11-4-3-5-12(17)8-11/h3-5,8H,2,6-7,9-10H2,1H3
InChIKeyMOGNMPRUEKTALH-UHFFFAOYSA-N
MW364.79 g/mol
LogP0.92
Rot. Bonds5

About ethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate

ethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate (PubChem CID 91908446) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is ethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate
PubChem CID91908446
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC Nameethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc2n(c1=O)CCN(Cc1cccc(Cl)c1)C2=O
InChIInChI=1S/C16H17ClN4O4/c1-2-25-13(22)10-21-16(24)20-7-6-19(15(23)14(20)18-21)9-11-4-3-5-12(17)8-11/h3-5,8H,2,6-7,9-10H2,1H3
InChIKeyMOGNMPRUEKTALH-UHFFFAOYSA-N
XLogP0.92
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate?
The IUPAC name of ethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate (CID 91908446) is ethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate is CCOC(=O)Cn1nc2n(c1=O)CCN(Cc1cccc(Cl)c1)C2=O.
What is the InChIKey of ethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate?
The InChIKey is MOGNMPRUEKTALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4/c1-2-25-13(22)10-21-16(24)20-7-6-19(15(23)14(20)18-21)9-11-4-3-5-12(17)8-11/h3-5,8H,2,6-7,9-10H2,1H3.
What are the key properties of ethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate?
ethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate has a molecular weight of 364.79 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[(3-chlorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate is sourced from PubChem (CID 91908446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).