8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C16H11ClN4 — CID 77108366

IUPAC8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES[2H]c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2([2H])[2H]
InChIInChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2/i9D2,10D
InChIKeyCDCHDCWJMGXXRH-DXTGBVBQSA-N
MW297.76 g/mol
LogP3.27
Rot. Bonds1

About 8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 77108366) has the molecular formula C16H11ClN4 and a molecular weight of 297.76 g/mol. Its IUPAC name is 8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID77108366
Molecular FormulaC16H11ClN4
Molecular Weight297.76 g/mol
Exact Mass297.09
IUPAC Name8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES[2H]c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2([2H])[2H]
InChIInChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2/i9D2,10D
InChIKeyCDCHDCWJMGXXRH-DXTGBVBQSA-N
XLogP3.27
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-4,4-dideuterio-1-methyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 72549343
8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21487196
(E)-1-chloro-3-ethylpent-1-en-4-yn-3-ol;8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 87216122
8-chloro-1-(methoxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 12560614
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
8-chloro-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxamide
CID 21486010
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-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
2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide
CID 3054334
7-chloro-5-phenyl-1-(1-phenylethyl)-3H-1,4-benzodiazepin-2-one
CID 5252241

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 77108366) is 8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is [2H]c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2([2H])[2H].
What is the InChIKey of 8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is CDCHDCWJMGXXRH-DXTGBVBQSA-N. The full InChI is InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2/i9D2,10D.
What are the key properties of 8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 297.76 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 77108366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).