1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea

C20H19N7O3 — CID 166217410

IUPAC1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea
SMILESO=C(Nc1cccc(CN2C(=O)CNC2=O)c1)NC(c1ccccc1)c1ncn[nH]1
InChIInChI=1S/C20H19N7O3/c28-16-10-21-20(30)27(16)11-13-5-4-8-15(9-13)24-19(29)25-17(18-22-12-23-26-18)14-6-2-1-3-7-14/h1-9,12,17H,10-11H2,(H,21,30)(H,22,23,26)(H2,24,25,29)
InChIKeyYQVIYRHNPMLALD-UHFFFAOYSA-N
MW405.42 g/mol
LogP1.77
Rot. Bonds6

About 1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea

1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea (PubChem CID 166217410) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea
PubChem CID166217410
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea
SMILESO=C(Nc1cccc(CN2C(=O)CNC2=O)c1)NC(c1ccccc1)c1ncn[nH]1
InChIInChI=1S/C20H19N7O3/c28-16-10-21-20(30)27(16)11-13-5-4-8-15(9-13)24-19(29)25-17(18-22-12-23-26-18)14-6-2-1-3-7-14/h1-9,12,17H,10-11H2,(H,21,30)(H,22,23,26)(H2,24,25,29)
InChIKeyYQVIYRHNPMLALD-UHFFFAOYSA-N
XLogP1.77
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 48806971
3,3-dicyclopropyl-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]prop-2-enamide
CID 71889492
2-amino-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide
CID 119288680
ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate
CID 166217683
ethyl 3-[[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzoyl]amino]benzoate
CID 166355415
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]benzamide
CID 166355397
(2S)-2-amino-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-methylbutanamide;hydrochloride
CID 119288695
N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]pyrrolidine-2-carboxamide
CID 119288678
N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)propanamide
CID 55853093
1-(benzylcarbamoylamino)-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]cyclopentane-1-carboxamide
CID 55617288
2-(2,6-dimethylphenoxy)-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]acetamide
CID 55617163
N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-2-(2-ethylphenoxy)acetamide
CID 55617362

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea?
The IUPAC name of 1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea (CID 166217410) is 1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea?
The canonical SMILES for 1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea is O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)NC(c1ccccc1)c1ncn[nH]1.
What is the InChIKey of 1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea?
The InChIKey is YQVIYRHNPMLALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c28-16-10-21-20(30)27(16)11-13-5-4-8-15(9-13)24-19(29)25-17(18-22-12-23-26-18)14-6-2-1-3-7-14/h1-9,12,17H,10-11H2,(H,21,30)(H,22,23,26)(H2,24,25,29).
What are the key properties of 1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea?
1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea has a molecular weight of 405.42 g/mol, XLogP of 1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-3-[phenyl(1H-1,2,4-triazol-5-yl)methyl]urea is sourced from PubChem (CID 166217410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).