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

C23H26N4 — CID 44825496

IUPAC5-(cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESc1ccc(C2c3ccccc3-n3nncc3CN2CC2CCCCC2)cc1
InChIInChI=1S/C23H26N4/c1-3-9-18(10-4-1)16-26-17-20-15-24-25-27(20)22-14-8-7-13-21(22)23(26)19-11-5-2-6-12-19/h2,5-8,11-15,18,23H,1,3-4,9-10,16-17H2
InChIKeyBBLHNNXTZCTYMQ-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.75
Rot. Bonds3

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

5-(cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (PubChem CID 44825496) has the molecular formula C23H26N4 and a molecular weight of 358.49 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
PubChem CID44825496
Molecular FormulaC23H26N4
Molecular Weight358.49 g/mol
Exact Mass358.22
IUPAC Name5-(cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESc1ccc(C2c3ccccc3-n3nncc3CN2CC2CCCCC2)cc1
InChIInChI=1S/C23H26N4/c1-3-9-18(10-4-1)16-26-17-20-15-24-25-27(20)22-14-8-7-13-21(22)23(26)19-11-5-2-6-12-19/h2,5-8,11-15,18,23H,1,3-4,9-10,16-17H2
InChIKeyBBLHNNXTZCTYMQ-UHFFFAOYSA-N
XLogP4.75
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 5-(cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (CID 44825496) is 5-(cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 5-(cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 5-(cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is c1ccc(C2c3ccccc3-n3nncc3CN2CC2CCCCC2)cc1.
What is the InChIKey of 5-(cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is BBLHNNXTZCTYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4/c1-3-9-18(10-4-1)16-26-17-20-15-24-25-27(20)22-14-8-7-13-21(22)23(26)19-11-5-2-6-12-19/h2,5-8,11-15,18,23H,1,3-4,9-10,16-17H2.
What are the key properties of 5-(cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
5-(cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 358.49 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-6-phenyl-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 44825496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).