2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C18H18N4O3 — CID 91910695

IUPAC2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(c1ccoc1)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1
InChIInChI=1S/C18H18N4O3/c23-17(15-7-11-25-13-15)20-8-6-16-19-22(18(24)21(16)10-9-20)12-14-4-2-1-3-5-14/h1-5,7,11,13H,6,8-10,12H2
InChIKeyGDWSTKUWOYCZFC-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.38
Rot. Bonds3

About 2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91910695) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91910695
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(c1ccoc1)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1
InChIInChI=1S/C18H18N4O3/c23-17(15-7-11-25-13-15)20-8-6-16-19-22(18(24)21(16)10-9-20)12-14-4-2-1-3-5-14/h1-5,7,11,13H,6,8-10,12H2
InChIKeyGDWSTKUWOYCZFC-UHFFFAOYSA-N
XLogP1.38
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91910695) is 2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=C(c1ccoc1)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1.
What is the InChIKey of 2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is GDWSTKUWOYCZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-17(15-7-11-25-13-15)20-8-6-16-19-22(18(24)21(16)10-9-20)12-14-4-2-1-3-5-14/h1-5,7,11,13H,6,8-10,12H2.
What are the key properties of 2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 338.37 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-(furan-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91910695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).