(4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C20H16N4 — CID 59535580

IUPAC(4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C20H16N4/c1-4-15-10-11-18-17(12-15)19(16-8-6-5-7-9-16)21-13(2)20-23-22-14(3)24(18)20/h1,5-13H,2-3H3/t13-/m0/s1
InChIKeyZYQKNGNVEVNORP-ZDUSSCGKSA-N
MW312.38 g/mol
LogP3.47
Rot. Bonds1

About (4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

(4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 59535580) has the molecular formula C20H16N4 and a molecular weight of 312.38 g/mol. Its IUPAC name is (4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID59535580
Molecular FormulaC20H16N4
Molecular Weight312.38 g/mol
Exact Mass312.14
IUPAC Name(4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2
InChIInChI=1S/C20H16N4/c1-4-15-10-11-18-17(12-15)19(16-8-6-5-7-9-16)21-13(2)20-23-22-14(3)24(18)20/h1,5-13H,2-3H3/t13-/m0/s1
InChIKeyZYQKNGNVEVNORP-ZDUSSCGKSA-N
XLogP3.47
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of (4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 59535580) is (4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2.
What is the InChIKey of (4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is ZYQKNGNVEVNORP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16N4/c1-4-15-10-11-18-17(12-15)19(16-8-6-5-7-9-16)21-13(2)20-23-22-14(3)24(18)20/h1,5-13H,2-3H3/t13-/m0/s1.
What are the key properties of (4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
(4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 312.38 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-ethynyl-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 59535580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).