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

C23H25ClN4O — CID 46234113

IUPAC8-chloro-5-methyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1
InChIInChI=1S/C23H25ClN4O/c1-27-14-17-13-18(24)9-12-21(17)28-22(15-27)25-26-23(28)16-7-10-20(11-8-16)29-19-5-3-2-4-6-19/h2-6,9,12-13,16,20H,7-8,10-11,14-15H2,1H3
InChIKeyJKYMCTSCSIGOHG-UHFFFAOYSA-N
MW408.93 g/mol
LogP4.97
Rot. Bonds3

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

8-chloro-5-methyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 46234113) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is 8-chloro-5-methyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-methyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID46234113
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name8-chloro-5-methyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1
InChIInChI=1S/C23H25ClN4O/c1-27-14-17-13-18(24)9-12-21(17)28-22(15-27)25-26-23(28)16-7-10-20(11-8-16)29-19-5-3-2-4-6-19/h2-6,9,12-13,16,20H,7-8,10-11,14-15H2,1H3
InChIKeyJKYMCTSCSIGOHG-UHFFFAOYSA-N
XLogP4.97
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-methyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-methyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 46234113) is 8-chloro-5-methyl-1-(4-phenoxycyclohexyl)-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-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-methyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccc3)CC2)C1.
What is the InChIKey of 8-chloro-5-methyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is JKYMCTSCSIGOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-27-14-17-13-18(24)9-12-21(17)28-22(15-27)25-26-23(28)16-7-10-20(11-8-16)29-19-5-3-2-4-6-19/h2-6,9,12-13,16,20H,7-8,10-11,14-15H2,1H3.
What are the key properties of 8-chloro-5-methyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-methyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 408.93 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-methyl-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 46234113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).