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

C18H22N6O2 — CID 3071562

IUPACethyl 4-(1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=Nc3ccccc3-n3c(C)nnc3C2)CC1
InChIInChI=1S/C18H22N6O2/c1-3-26-18(25)23-10-8-22(9-11-23)16-12-17-21-20-13(2)24(17)15-7-5-4-6-14(15)19-16/h4-7H,3,8-12H2,1-2H3
InChIKeyZBJWQWIJEKQRFO-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.94
Rot. Bonds1

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

ethyl 4-(1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate (PubChem CID 3071562) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 4-(1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate
PubChem CID3071562
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Nameethyl 4-(1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=Nc3ccccc3-n3c(C)nnc3C2)CC1
InChIInChI=1S/C18H22N6O2/c1-3-26-18(25)23-10-8-22(9-11-23)16-12-17-21-20-13(2)24(17)15-7-5-4-6-14(15)19-16/h4-7H,3,8-12H2,1-2H3
InChIKeyZBJWQWIJEKQRFO-UHFFFAOYSA-N
XLogP1.94
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate (CID 3071562) is ethyl 4-(1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2=Nc3ccccc3-n3c(C)nnc3C2)CC1.
What is the InChIKey of ethyl 4-(1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate?
The InChIKey is ZBJWQWIJEKQRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-3-26-18(25)23-10-8-22(9-11-23)16-12-17-21-20-13(2)24(17)15-7-5-4-6-14(15)19-16/h4-7H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-(1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate?
ethyl 4-(1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 3071562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).