8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C17H20BrN5 — CID 20565861

IUPAC8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCc1nnc2n1-c1ccc(Br)cc1C(N1CCCCC1)=NC2
InChIInChI=1S/C17H20BrN5/c1-2-15-20-21-16-11-19-17(22-8-4-3-5-9-22)13-10-12(18)6-7-14(13)23(15)16/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyYCIAXXMBSRPKQR-UHFFFAOYSA-N
MW374.29 g/mol
LogP3.34
Rot. Bonds1

About 8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 20565861) has the molecular formula C17H20BrN5 and a molecular weight of 374.29 g/mol. Its IUPAC name is 8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID20565861
Molecular FormulaC17H20BrN5
Molecular Weight374.29 g/mol
Exact Mass373.09
IUPAC Name8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCc1nnc2n1-c1ccc(Br)cc1C(N1CCCCC1)=NC2
InChIInChI=1S/C17H20BrN5/c1-2-15-20-21-16-11-19-17(22-8-4-3-5-9-22)13-10-12(18)6-7-14(13)23(15)16/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyYCIAXXMBSRPKQR-UHFFFAOYSA-N
XLogP3.34
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine with MolForge

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Related Compounds

4-(8-bromo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl)morpholine
CID 20565882
8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 13343345
6-(3,6-dihydro-2H-pyridin-1-yl)-1-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 20565820
N-[[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-yn-1-amine
CID 21450882
1-ethyl-6-methylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 20565768
9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21437291
1-(4-bromo-2-methylphenyl)piperidine
CID 66800775
5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid
CID 20565773
N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide
CID 1032846
4-(5-bromo-2-methylphenyl)-3-chloro-5-ethyl-1,2,4-triazole
CID 63385182
N-[[9-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-en-1-amine
CID 21437332
1-(4-bromo-2-piperidin-1-ylphenyl)-N-methylmethanamine
CID 43281124

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 20565861) is 8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CCc1nnc2n1-c1ccc(Br)cc1C(N1CCCCC1)=NC2.
What is the InChIKey of 8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is YCIAXXMBSRPKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5/c1-2-15-20-21-16-11-19-17(22-8-4-3-5-9-22)13-10-12(18)6-7-14(13)23(15)16/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of 8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 374.29 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-ethyl-6-piperidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 20565861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).