(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

C23H20Cl2N4O — CID 87216122

IUPAC(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
SMILESC#CC(O)(/C=C/Cl)CC.Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
InChIInChI=1S/C16H11ClN4.C7H9ClO/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;1-3-7(9,4-2)5-6-8/h1-8,10H,9H2;1,5-6,9H,4H2,2H3/b;6-5+
InChIKeyPMWFSCNOLZEYBV-MXDQRGINSA-N
MW439.35 g/mol
LogP4.78
Rot. Bonds3

About (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

(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 (PubChem CID 87216122) has the molecular formula C23H20Cl2N4O and a molecular weight of 439.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87216122
Molecular FormulaC23H20Cl2N4O
Molecular Weight439.35 g/mol
Exact Mass438.10
IUPAC Name(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
SMILESC#CC(O)(/C=C/Cl)CC.Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
InChIInChI=1S/C16H11ClN4.C7H9ClO/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;1-3-7(9,4-2)5-6-8/h1-8,10H,9H2;1,5-6,9H,4H2,2H3/b;6-5+
InChIKeyPMWFSCNOLZEYBV-MXDQRGINSA-N
XLogP4.78
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-fluoro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21487196
8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxamide
CID 21486014
8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
CID 57236670
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
CID 76974323
8-chloro-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxamide
CID 21486010
8-chloro-1,4,4-trideuterio-6-phenyl-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 77108366
8-chloro-1-(methoxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 12560614
2-(7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)acetamide
CID 3054334
2-(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine
CID 12560622
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
4-aminobutanoic acid;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 129031158

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CC(O)(/C=C/Cl)CC.Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2.
What is the InChIKey of (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?
The InChIKey is PMWFSCNOLZEYBV-MXDQRGINSA-N. The full InChI is InChI=1S/C16H11ClN4.C7H9ClO/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;1-3-7(9,4-2)5-6-8/h1-8,10H,9H2;1,5-6,9H,4H2,2H3/b;6-5+.
What are the key properties of (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?
(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 has a molecular weight of 439.35 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87216122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).