6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine

C16H12N4 — CID 3060450

IUPAC6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine
SMILESc1ccc(C2=NCc3n[nH]nc3-c3ccccc32)cc1
InChIInChI=1S/C16H12N4/c1-2-6-11(7-3-1)15-12-8-4-5-9-13(12)16-14(10-17-15)18-20-19-16/h1-9H,10H2,(H,18,19,20)
InChIKeyQNQHIWFLURTUTI-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.82
Rot. Bonds1

About 6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine

6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine (PubChem CID 3060450) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine.

Molecular Properties

Compound Name6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine
PubChem CID3060450
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine
SMILESc1ccc(C2=NCc3n[nH]nc3-c3ccccc32)cc1
InChIInChI=1S/C16H12N4/c1-2-6-11(7-3-1)15-12-8-4-5-9-13(12)16-14(10-17-15)18-20-19-16/h1-9H,10H2,(H,18,19,20)
InChIKeyQNQHIWFLURTUTI-UHFFFAOYSA-N
XLogP2.82
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine?
The IUPAC name of 6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine (CID 3060450) is 6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine.
What is the SMILES notation for 6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine?
The canonical SMILES for 6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine is c1ccc(C2=NCc3n[nH]nc3-c3ccccc32)cc1.
What is the InChIKey of 6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine?
The InChIKey is QNQHIWFLURTUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c1-2-6-11(7-3-1)15-12-8-4-5-9-13(12)16-14(10-17-15)18-20-19-16/h1-9H,10H2,(H,18,19,20).
What are the key properties of 6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine?
6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine has a molecular weight of 260.30 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2,4-dihydrotriazolo[4,5-d][2]benzazepine is sourced from PubChem (CID 3060450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).