8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H23ClN4 — CID 58465567

IUPAC8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC=C(c3ccccc3)CC2)C1
InChIInChI=1S/C23H23ClN4/c1-27-14-19-13-20(24)11-12-21(19)28-22(15-27)25-26-23(28)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-7,11-13,18H,8-10,14-15H2,1H3
InChIKeyJAIONUYKNBOLQR-UHFFFAOYSA-N
MW390.92 g/mol
LogP5.22
Rot. Bonds2

About 8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 58465567) has the molecular formula C23H23ClN4 and a molecular weight of 390.92 g/mol. Its IUPAC name is 8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID58465567
Molecular FormulaC23H23ClN4
Molecular Weight390.92 g/mol
Exact Mass390.16
IUPAC Name8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC=C(c3ccccc3)CC2)C1
InChIInChI=1S/C23H23ClN4/c1-27-14-19-13-20(24)11-12-21(19)28-22(15-27)25-26-23(28)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-7,11-13,18H,8-10,14-15H2,1H3
InChIKeyJAIONUYKNBOLQR-UHFFFAOYSA-N
XLogP5.22
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.92
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 58465567) is 8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CC=C(c3ccccc3)CC2)C1.
What is the InChIKey of 8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is JAIONUYKNBOLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4/c1-27-14-19-13-20(24)11-12-21(19)28-22(15-27)25-26-23(28)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-7,11-13,18H,8-10,14-15H2,1H3.
What are the key properties of 8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 390.92 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-1-(4-phenylcyclohex-3-en-1-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 58465567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).