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

C16H13FN4 — CID 51360906

IUPAC5-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESFc1ccc(N2Cc3ccccc3-n3nncc3C2)cc1
InChIInChI=1S/C16H13FN4/c17-13-5-7-14(8-6-13)20-10-12-3-1-2-4-16(12)21-15(11-20)9-18-19-21/h1-9H,10-11H2
InChIKeyZJTRACJKSDMEHX-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.93
Rot. Bonds1

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

5-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (PubChem CID 51360906) has the molecular formula C16H13FN4 and a molecular weight of 280.31 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
PubChem CID51360906
Molecular FormulaC16H13FN4
Molecular Weight280.31 g/mol
Exact Mass280.11
IUPAC Name5-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine
SMILESFc1ccc(N2Cc3ccccc3-n3nncc3C2)cc1
InChIInChI=1S/C16H13FN4/c17-13-5-7-14(8-6-13)20-10-12-3-1-2-4-16(12)21-15(11-20)9-18-19-21/h1-9H,10-11H2
InChIKeyZJTRACJKSDMEHX-UHFFFAOYSA-N
XLogP2.93
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 5-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine (CID 51360906) is 5-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 5-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 5-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is Fc1ccc(N2Cc3ccccc3-n3nncc3C2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is ZJTRACJKSDMEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4/c17-13-5-7-14(8-6-13)20-10-12-3-1-2-4-16(12)21-15(11-20)9-18-19-21/h1-9H,10-11H2.
What are the key properties of 5-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine?
5-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 280.31 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 51360906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).