8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate

C17H16Cl2N4O2 — CID 173450126

IUPAC8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate
SMILESCN1NC(=O)N2c3ccc(Cl)cc3C(c3ccccc3Cl)=NCC12.O
InChIInChI=1S/C17H14Cl2N4O.H2O/c1-22-15-9-20-16(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)23(15)17(24)21-22;/h2-8,15H,9H2,1H3,(H,21,24);1H2
InChIKeyPLZUUJJCYUFJLS-UHFFFAOYSA-N
MW379.25 g/mol
LogP2.72
Rot. Bonds1

About 8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate

8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate (PubChem CID 173450126) has the molecular formula C17H16Cl2N4O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is 8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate.

Molecular Properties

Compound Name8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate
PubChem CID173450126
Molecular FormulaC17H16Cl2N4O2
Molecular Weight379.25 g/mol
Exact Mass378.07
IUPAC Name8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate
SMILESCN1NC(=O)N2c3ccc(Cl)cc3C(c3ccccc3Cl)=NCC12.O
InChIInChI=1S/C17H14Cl2N4O.H2O/c1-22-15-9-20-16(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)23(15)17(24)21-22;/h2-8,15H,9H2,1H3,(H,21,24);1H2
InChIKeyPLZUUJJCYUFJLS-UHFFFAOYSA-N
XLogP2.72
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate with MolForge

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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
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
7-chloro-5-(2-chlorophenyl)-1-pyrrolidin-3-yl-3H-1,4-benzodiazepin-2-one
CID 13336292
methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate
CID 3070988
3-amino-7-chloro-5-(2-chlorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 22312322
8-chloro-6-(2-chlorophenyl)-2-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-1-one
CID 13280955
acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 70359440
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-1,4-benzodiazepin-2-one;7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 67151104
8-bromo-3-chloro-6-(2-chlorophenyl)-1-methyl-3,4-dihydro-2H-1,5-benzodiazocine
CID 13485631
9-chloro-7-(2-chlorophenyl)-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepine
CID 54574633
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea
CID 59714293
2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide
CID 3086937

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate?
The IUPAC name of 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) is 8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate.
What is the SMILES notation for 8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate?
The canonical SMILES for 8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate is CN1NC(=O)N2c3ccc(Cl)cc3C(c3ccccc3Cl)=NCC12.O.
What is the InChIKey of 8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate?
The InChIKey is PLZUUJJCYUFJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O.H2O/c1-22-15-9-20-16(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)23(15)17(24)21-22;/h2-8,15H,9H2,1H3,(H,21,24);1H2.
What are the key properties of 8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate?
8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate has a molecular weight of 379.25 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-chlorophenyl)-3-methyl-3a,4-dihydro-2H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-one;hydrate is sourced from PubChem (CID 173450126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).