5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

C18H24N4 — CID 44825497

IUPAC5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESCC1c2ccccc2-n2nncc2CN1CC1CCCCC1
InChIInChI=1S/C18H24N4/c1-14-17-9-5-6-10-18(17)22-16(11-19-20-22)13-21(14)12-15-7-3-2-4-8-15/h5-6,9-11,14-15H,2-4,7-8,12-13H2,1H3
InChIKeyZKJZEAIBGVWMOZ-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.72
Rot. Bonds2

About 5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (PubChem CID 44825497) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
PubChem CID44825497
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESCC1c2ccccc2-n2nncc2CN1CC1CCCCC1
InChIInChI=1S/C18H24N4/c1-14-17-9-5-6-10-18(17)22-16(11-19-20-22)13-21(14)12-15-7-3-2-4-8-15/h5-6,9-11,14-15H,2-4,7-8,12-13H2,1H3
InChIKeyZKJZEAIBGVWMOZ-UHFFFAOYSA-N
XLogP3.72
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (CID 44825497) is 5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is CC1c2ccccc2-n2nncc2CN1CC1CCCCC1.
What is the InChIKey of 5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is ZKJZEAIBGVWMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4/c1-14-17-9-5-6-10-18(17)22-16(11-19-20-22)13-21(14)12-15-7-3-2-4-8-15/h5-6,9-11,14-15H,2-4,7-8,12-13H2,1H3.
What are the key properties of 5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 296.42 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-6-methyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 44825497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).