6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine

C18H16ClN5O — CID 71291458

IUPAC6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(N)c1nnc(C)n1-2
InChIInChI=1S/C18H16ClN5O/c1-10-22-23-18-17(20)21-16(11-3-5-12(19)6-4-11)14-9-13(25-2)7-8-15(14)24(10)18/h3-9,17H,20H2,1-2H3
InChIKeyXORNPSWGACIVPJ-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.05
Rot. Bonds2

About 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine

6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine (PubChem CID 71291458) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine
PubChem CID71291458
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC Name6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(N)c1nnc(C)n1-2
InChIInChI=1S/C18H16ClN5O/c1-10-22-23-18-17(20)21-16(11-3-5-12(19)6-4-11)14-9-13(25-2)7-8-15(14)24(10)18/h3-9,17H,20H2,1-2H3
InChIKeyXORNPSWGACIVPJ-UHFFFAOYSA-N
XLogP3.05
TPSA78.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine with MolForge

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Related Compounds

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291166
methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 86277842
ethyl 2-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 166705056
[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
CID 91971319
methyl 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
CID 67192508
6-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]hexan-2-one
CID 123677554
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(ethylamino)ethanol
CID 155027059
[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl N,N-dimethylsulfamate
CID 123503999
1-(3-aminopyrrolidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone
CID 118110108
1-(4-aminopiperidin-1-yl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanone;formic acid
CID 52935701
benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 133145241
(2R)-N-(9-aminononyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanamide
CID 162526539

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine?
The IUPAC name of 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine (CID 71291458) is 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine.
What is the SMILES notation for 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine?
The canonical SMILES for 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(N)c1nnc(C)n1-2.
What is the InChIKey of 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine?
The InChIKey is XORNPSWGACIVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O/c1-10-22-23-18-17(20)21-16(11-3-5-12(19)6-4-11)14-9-13(25-2)7-8-15(14)24(10)18/h3-9,17H,20H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine?
6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine has a molecular weight of 353.81 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-amine is sourced from PubChem (CID 71291458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).