8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid

C19H23ClN4O3 — CID 67372772

IUPAC8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
SMILESCCOC1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C(=O)O)C3)CC1
InChIInChI=1S/C19H23ClN4O3/c1-2-27-15-6-3-12(4-7-15)18-22-21-17-11-23(19(25)26)10-13-9-14(20)5-8-16(13)24(17)18/h5,8-9,12,15H,2-4,6-7,10-11H2,1H3,(H,25,26)
InChIKeyHVTZCWCSWGPGLJ-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.98
Rot. Bonds3

About 8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid

8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 67372772) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
PubChem CID67372772
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
SMILESCCOC1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C(=O)O)C3)CC1
InChIInChI=1S/C19H23ClN4O3/c1-2-27-15-6-3-12(4-7-15)18-22-21-17-11-23(19(25)26)10-13-9-14(20)5-8-16(13)24(17)18/h5,8-9,12,15H,2-4,6-7,10-11H2,1H3,(H,25,26)
InChIKeyHVTZCWCSWGPGLJ-UHFFFAOYSA-N
XLogP3.98
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
The IUPAC name of 8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid (CID 67372772) is 8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid.
What is the SMILES notation for 8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
The canonical SMILES for 8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid is CCOC1CCC(c2nnc3n2-c2ccc(Cl)cc2CN(C(=O)O)C3)CC1.
What is the InChIKey of 8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
The InChIKey is HVTZCWCSWGPGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-2-27-15-6-3-12(4-7-15)18-22-21-17-11-23(19(25)26)10-13-9-14(20)5-8-16(13)24(17)18/h5,8-9,12,15H,2-4,6-7,10-11H2,1H3,(H,25,26).
What are the key properties of 8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 390.87 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 67372772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).