ethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate

C17H20N6O2 — CID 3071560

IUPACethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=Nc3ccccc3-n3cnnc3C2)CC1
InChIInChI=1S/C17H20N6O2/c1-2-25-17(24)22-9-7-21(8-10-22)15-11-16-20-18-12-23(16)14-6-4-3-5-13(14)19-15/h3-6,12H,2,7-11H2,1H3
InChIKeyJSWZGHSDDBOPGX-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.63
Rot. Bonds1

About ethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate

ethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate (PubChem CID 3071560) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is ethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate
PubChem CID3071560
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Nameethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=Nc3ccccc3-n3cnnc3C2)CC1
InChIInChI=1S/C17H20N6O2/c1-2-25-17(24)22-9-7-21(8-10-22)15-11-16-20-18-12-23(16)14-6-4-3-5-13(14)19-15/h3-6,12H,2,7-11H2,1H3
InChIKeyJSWZGHSDDBOPGX-UHFFFAOYSA-N
XLogP1.63
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate (CID 3071560) is ethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2=Nc3ccccc3-n3cnnc3C2)CC1.
What is the InChIKey of ethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate?
The InChIKey is JSWZGHSDDBOPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-2-25-17(24)22-9-7-21(8-10-22)15-11-16-20-18-12-23(16)14-6-4-3-5-13(14)19-15/h3-6,12H,2,7-11H2,1H3.
What are the key properties of ethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate?
ethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate has a molecular weight of 340.39 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 3071560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).