2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine

C18H13N3O — CID 135425475

IUPAC2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine
SMILESc1ccc(C2=NNC(c3ccco3)=Nc3ccccc32)cc1
InChIInChI=1S/C18H13N3O/c1-2-7-13(8-3-1)17-14-9-4-5-10-15(14)19-18(21-20-17)16-11-6-12-22-16/h1-12H,(H,19,21)
InChIKeyXVKZTPNOYZYYLH-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.71
Rot. Bonds2

About 2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine

2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine (PubChem CID 135425475) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine
PubChem CID135425475
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC Name2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine
SMILESc1ccc(C2=NNC(c3ccco3)=Nc3ccccc32)cc1
InChIInChI=1S/C18H13N3O/c1-2-7-13(8-3-1)17-14-9-4-5-10-15(14)19-18(21-20-17)16-11-6-12-22-16/h1-12H,(H,19,21)
InChIKeyXVKZTPNOYZYYLH-UHFFFAOYSA-N
XLogP3.71
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine (CID 135425475) is 2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine is c1ccc(C2=NNC(c3ccco3)=Nc3ccccc32)cc1.
What is the InChIKey of 2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine?
The InChIKey is XVKZTPNOYZYYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O/c1-2-7-13(8-3-1)17-14-9-4-5-10-15(14)19-18(21-20-17)16-11-6-12-22-16/h1-12H,(H,19,21).
What are the key properties of 2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine?
2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine has a molecular weight of 287.32 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-phenyl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).