[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate

C19H17ClN4O3S — CID 123974182

IUPAC[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NC2COS(C)(=O)=O
InChIInChI=1S/C19H17ClN4O3S/c1-12-22-23-19-16(11-27-28(2,25)26)21-18(13-7-9-14(20)10-8-13)15-5-3-4-6-17(15)24(12)19/h3-10,16H,11H2,1-2H3
InChIKeyMUDVJENLGFMHCJ-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.10
Rot. Bonds4

About [6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate

[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate (PubChem CID 123974182) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is [6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
PubChem CID123974182
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Name[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NC2COS(C)(=O)=O
InChIInChI=1S/C19H17ClN4O3S/c1-12-22-23-19-16(11-27-28(2,25)26)21-18(13-7-9-14(20)10-8-13)15-5-3-4-6-17(15)24(12)19/h3-10,16H,11H2,1-2H3
InChIKeyMUDVJENLGFMHCJ-UHFFFAOYSA-N
XLogP3.10
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(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
[(4R)-8-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate
CID 118437931
[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
ethane;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propan-2-one
CID 145262073
3,3-dimethyl-1-[(4S)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butan-2-one
CID 126654251
tert-butyl-[[(4R)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methoxy]-dimethylsilane
CID 140792127
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
1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea
CID 18917597
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)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(4-chlorophenyl)-1-methyl-N-propyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide
CID 146930565
1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-pyridin-3-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pentan-2-one
CID 160676475
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

Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate?
The IUPAC name of [6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate (CID 123974182) is [6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate?
The canonical SMILES for [6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate is Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NC2COS(C)(=O)=O.
What is the InChIKey of [6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate?
The InChIKey is MUDVJENLGFMHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-12-22-23-19-16(11-27-28(2,25)26)21-18(13-7-9-14(20)10-8-13)15-5-3-4-6-17(15)24(12)19/h3-10,16H,11H2,1-2H3.
What are the key properties of [6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate?
[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate has a molecular weight of 416.89 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 123974182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).