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

C17H21BrN4 — CID 51360876

IUPAC8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESBrc1ccc2c(c1)CN(CC1CCCCC1)Cc1cnnn1-2
InChIInChI=1S/C17H21BrN4/c18-15-6-7-17-14(8-15)11-21(10-13-4-2-1-3-5-13)12-16-9-19-20-22(16)17/h6-9,13H,1-5,10-12H2
InChIKeyQPKQTBFUJZYRHS-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.93
Rot. Bonds2

About 8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine

8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (PubChem CID 51360876) has the molecular formula C17H21BrN4 and a molecular weight of 361.29 g/mol. Its IUPAC name is 8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
PubChem CID51360876
Molecular FormulaC17H21BrN4
Molecular Weight361.29 g/mol
Exact Mass360.09
IUPAC Name8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESBrc1ccc2c(c1)CN(CC1CCCCC1)Cc1cnnn1-2
InChIInChI=1S/C17H21BrN4/c18-15-6-7-17-14(8-15)11-21(10-13-4-2-1-3-5-13)12-16-9-19-20-22(16)17/h6-9,13H,1-5,10-12H2
InChIKeyQPKQTBFUJZYRHS-UHFFFAOYSA-N
XLogP3.93
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (CID 51360876) is 8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is Brc1ccc2c(c1)CN(CC1CCCCC1)Cc1cnnn1-2.
What is the InChIKey of 8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is QPKQTBFUJZYRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4/c18-15-6-7-17-14(8-15)11-21(10-13-4-2-1-3-5-13)12-16-9-19-20-22(16)17/h6-9,13H,1-5,10-12H2.
What are the key properties of 8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 361.29 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-(cyclohexylmethyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 51360876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).