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

C17H18N6O3 — CID 72863430

IUPAC3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidine-2,4-dione
SMILESO=C(CN1C(=O)CNC1=O)N1CCc2nnc(-c3ccccc3)n2CC1
InChIInChI=1S/C17H18N6O3/c24-14-10-18-17(26)23(14)11-15(25)21-7-6-13-19-20-16(22(13)9-8-21)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,26)
InChIKeyHUNSAQAPTQBTQC-UHFFFAOYSA-N
MW354.37 g/mol
LogP-0.12
Rot. Bonds3

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

3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidine-2,4-dione (PubChem CID 72863430) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidine-2,4-dione
PubChem CID72863430
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidine-2,4-dione
SMILESO=C(CN1C(=O)CNC1=O)N1CCc2nnc(-c3ccccc3)n2CC1
InChIInChI=1S/C17H18N6O3/c24-14-10-18-17(26)23(14)11-15(25)21-7-6-13-19-20-16(22(13)9-8-21)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,26)
InChIKeyHUNSAQAPTQBTQC-UHFFFAOYSA-N
XLogP-0.12
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

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CID 110201173
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2110251
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CID 40034931
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N,N-di(propan-2-yl)acetamide
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2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-(2-methylpropyl)acetamide
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N-(2-methylbutan-2-yl)-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
CID 53548166
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N-pentan-3-ylacetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidine-2,4-dione (CID 72863430) is 3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidine-2,4-dione is O=C(CN1C(=O)CNC1=O)N1CCc2nnc(-c3ccccc3)n2CC1.
What is the InChIKey of 3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidine-2,4-dione?
The InChIKey is HUNSAQAPTQBTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c24-14-10-18-17(26)23(14)11-15(25)21-7-6-13-19-20-16(22(13)9-8-21)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,26).
What are the key properties of 3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidine-2,4-dione?
3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidine-2,4-dione has a molecular weight of 354.37 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 72863430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).