8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide

C21H20ClN5O — CID 57236670

IUPAC8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
SMILESCCN(CC)C(=O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C21H20ClN5O/c1-3-26(4-2)21(28)20-24-18-13-23-19(14-8-6-5-7-9-14)16-12-15(22)10-11-17(16)27(18)25-20/h5-12H,3-4,13H2,1-2H3
InChIKeyAVKAOVFFCRAZQV-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.75
Rot. Bonds4

About 8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide

8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide (PubChem CID 57236670) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide.

Molecular Properties

Compound Name8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
PubChem CID57236670
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
SMILESCCN(CC)C(=O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C21H20ClN5O/c1-3-26(4-2)21(28)20-24-18-13-23-19(14-8-6-5-7-9-14)16-12-15(22)10-11-17(16)27(18)25-20/h5-12H,3-4,13H2,1-2H3
InChIKeyAVKAOVFFCRAZQV-UHFFFAOYSA-N
XLogP3.75
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide?
The IUPAC name of 8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide (CID 57236670) is 8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide.
What is the SMILES notation for 8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide?
The canonical SMILES for 8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide is CCN(CC)C(=O)c1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide?
The InChIKey is AVKAOVFFCRAZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-3-26(4-2)21(28)20-24-18-13-23-19(14-8-6-5-7-9-14)16-12-15(22)10-11-17(16)27(18)25-20/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide?
8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide has a molecular weight of 393.88 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide is sourced from PubChem (CID 57236670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).