1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one

C17H20N6O2 — CID 72876255

IUPAC1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one
SMILESO=C(CN1CCNC1=O)N1CCc2nnc(-c3ccccc3)n2CC1
InChIInChI=1S/C17H20N6O2/c24-15(12-22-9-7-18-17(22)25)21-8-6-14-19-20-16(23(14)11-10-21)13-4-2-1-3-5-13/h1-5H,6-12H2,(H,18,25)
InChIKeyCJUQPYIPNJEFQH-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.35
Rot. Bonds3

About 1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one

1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one (PubChem CID 72876255) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one
PubChem CID72876255
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one
SMILESO=C(CN1CCNC1=O)N1CCc2nnc(-c3ccccc3)n2CC1
InChIInChI=1S/C17H20N6O2/c24-15(12-22-9-7-18-17(22)25)21-8-6-14-19-20-16(23(14)11-10-21)13-4-2-1-3-5-13/h1-5H,6-12H2,(H,18,25)
InChIKeyCJUQPYIPNJEFQH-UHFFFAOYSA-N
XLogP0.35
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one?
The IUPAC name of 1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one (CID 72876255) is 1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one is O=C(CN1CCNC1=O)N1CCc2nnc(-c3ccccc3)n2CC1.
What is the InChIKey of 1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one?
The InChIKey is CJUQPYIPNJEFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c24-15(12-22-9-7-18-17(22)25)21-8-6-14-19-20-16(23(14)11-10-21)13-4-2-1-3-5-13/h1-5H,6-12H2,(H,18,25).
What are the key properties of 1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one?
1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one has a molecular weight of 340.39 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidin-2-one is sourced from PubChem (CID 72876255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).