N-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate

C18H20ClN5O3S — CID 173450263

IUPACN-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate
SMILESCN1NC(=NS(C)(=O)=O)N2c3ccc(Cl)cc3C(c3ccccc3)=NCC12.O
InChIInChI=1S/C18H18ClN5O2S.H2O/c1-23-16-11-20-17(12-6-4-3-5-7-12)14-10-13(19)8-9-15(14)24(16)18(21-23)22-27(2,25)26;/h3-10,16H,11H2,1-2H3,(H,21,22);1H2
InChIKeyWSWXEVYUULUBSD-UHFFFAOYSA-N
MW421.91 g/mol
LogP1.26
Rot. Bonds2

About N-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate

N-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate (PubChem CID 173450263) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is N-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate.

Molecular Properties

Compound NameN-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate
PubChem CID173450263
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC NameN-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate
SMILESCN1NC(=NS(C)(=O)=O)N2c3ccc(Cl)cc3C(c3ccccc3)=NCC12.O
InChIInChI=1S/C18H18ClN5O2S.H2O/c1-23-16-11-20-17(12-6-4-3-5-7-12)14-10-13(19)8-9-15(14)24(16)18(21-23)22-27(2,25)26;/h3-10,16H,11H2,1-2H3,(H,21,22);1H2
InChIKeyWSWXEVYUULUBSD-UHFFFAOYSA-N
XLogP1.26
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine
CID 173450185
8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate
CID 173450126
7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide
CID 24834913
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509
7-chloro-5-phenyl-1-(1-phenylethyl)-3H-1,4-benzodiazepin-2-one
CID 5252241
4-chloro-N-[2-(7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)ethyl]benzamide
CID 10718445
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
CID 620747
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599
7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol
CID 618303
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847

Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate?
The IUPAC name of N-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate (CID 173450263) is N-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate.
What is the SMILES notation for N-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate?
The canonical SMILES for N-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate is CN1NC(=NS(C)(=O)=O)N2c3ccc(Cl)cc3C(c3ccccc3)=NCC12.O.
What is the InChIKey of N-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate?
The InChIKey is WSWXEVYUULUBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S.H2O/c1-23-16-11-20-17(12-6-4-3-5-7-12)14-10-13(19)8-9-15(14)24(16)18(21-23)22-27(2,25)26;/h3-10,16H,11H2,1-2H3,(H,21,22);1H2.
What are the key properties of N-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate?
N-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate has a molecular weight of 421.91 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-3-methyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-ylidene)methanesulfonamide;hydrate is sourced from PubChem (CID 173450263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).