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

C20H17BrClN5 — CID 21437332

IUPACN-[[9-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nnc2n1-c1cc(Br)ccc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C20H17BrClN5/c1-2-9-23-11-18-25-26-19-12-24-20(14-5-3-4-6-16(14)22)15-8-7-13(21)10-17(15)27(18)19/h2-8,10,23H,1,9,11-12H2
InChIKeyMIKJQMUVDLPOKF-UHFFFAOYSA-N
MW442.75 g/mol
LogP4.31
Rot. Bonds5

About 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

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 (PubChem CID 21437332) has the molecular formula C20H17BrClN5 and a molecular weight of 442.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[9-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-en-1-amine
PubChem CID21437332
Molecular FormulaC20H17BrClN5
Molecular Weight442.75 g/mol
Exact Mass441.04
IUPAC NameN-[[9-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nnc2n1-c1cc(Br)ccc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C20H17BrClN5/c1-2-9-23-11-18-25-26-19-12-24-20(14-5-3-4-6-16(14)22)15-8-7-13(21)10-17(15)27(18)19/h2-8,10,23H,1,9,11-12H2
InChIKeyMIKJQMUVDLPOKF-UHFFFAOYSA-N
XLogP4.31
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.75
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
9-bromo-1-(bromomethyl)-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21437291
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
8-chloro-1-[[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyldisulfanyl]methyl]-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 15573094
2-[2-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
CID 12612398
N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine
CID 21420466
2-[8-bromo-6-(2-chlorophenyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylethanamine
CID 154327197
4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 1049149
7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441598
[4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol
CID 21317687
acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 70359440
N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine
CID 88825402

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNCc1nnc2n1-c1cc(Br)ccc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 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?
The InChIKey is MIKJQMUVDLPOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN5/c1-2-9-23-11-18-25-26-19-12-24-20(14-5-3-4-6-16(14)22)15-8-7-13(21)10-17(15)27(18)19/h2-8,10,23H,1,9,11-12H2.
What are the key properties of 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?
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 has a molecular weight of 442.75 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21437332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).