8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine

C18H18ClN5 — CID 173450185

IUPAC8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine
SMILESC/N=C1\NN(C)C2CN=C(c3ccccc3)c3cc(Cl)ccc3N12
InChIInChI=1S/C18H18ClN5/c1-20-18-22-23(2)16-11-21-17(12-6-4-3-5-7-12)14-10-13(19)8-9-15(14)24(16)18/h3-10,16H,11H2,1-2H3,(H,20,22)
InChIKeyDBIFRJBADPWNCQ-UHFFFAOYSA-N
MW339.83 g/mol
LogP2.76
Rot. Bonds1

About 8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine

8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine (PubChem CID 173450185) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine.

Molecular Properties

Compound Name8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine
PubChem CID173450185
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine
SMILESC/N=C1\NN(C)C2CN=C(c3ccccc3)c3cc(Cl)ccc3N12
InChIInChI=1S/C18H18ClN5/c1-20-18-22-23(2)16-11-21-17(12-6-4-3-5-7-12)14-10-13(19)8-9-15(14)24(16)18/h3-10,16H,11H2,1-2H3,(H,20,22)
InChIKeyDBIFRJBADPWNCQ-UHFFFAOYSA-N
XLogP2.76
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509
7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide
CID 24834913
7-chloro-2-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ol
CID 618303
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;2,2,2-trichloroethane-1,1-diol
CID 3084599
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
9-chloro-7-phenyl-3-prop-2-enyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
CID 3058326

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine?
The IUPAC name of 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) is 8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine.
What is the SMILES notation for 8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine?
The canonical SMILES for 8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine is C/N=C1\NN(C)C2CN=C(c3ccccc3)c3cc(Cl)ccc3N12.
What is the InChIKey of 8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine?
The InChIKey is DBIFRJBADPWNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-20-18-22-23(2)16-11-21-17(12-6-4-3-5-7-12)14-10-13(19)8-9-15(14)24(16)18/h3-10,16H,11H2,1-2H3,(H,20,22).
What are the key properties of 8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine?
8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine has a molecular weight of 339.83 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N,3-dimethyl-6-phenyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-imine is sourced from PubChem (CID 173450185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).