(5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione

C11H17N5O2 — CID 131920687

IUPAC(5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione
SMILESCC(C)(C)n1ncnc1CC[C@@H]1NC(=O)NC1=O
InChIInChI=1S/C11H17N5O2/c1-11(2,3)16-8(12-6-13-16)5-4-7-9(17)15-10(18)14-7/h6-7H,4-5H2,1-3H3,(H2,14,15,17,18)/t7-/m0/s1
InChIKeyZOQSDYDTAAHJRA-ZETCQYMHSA-N
MW251.29 g/mol
LogP0.17
Rot. Bonds3

About (5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione

(5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione (PubChem CID 131920687) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is (5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione
PubChem CID131920687
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name(5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione
SMILESCC(C)(C)n1ncnc1CC[C@@H]1NC(=O)NC1=O
InChIInChI=1S/C11H17N5O2/c1-11(2,3)16-8(12-6-13-16)5-4-7-9(17)15-10(18)14-7/h6-7H,4-5H2,1-3H3,(H2,14,15,17,18)/t7-/m0/s1
InChIKeyZOQSDYDTAAHJRA-ZETCQYMHSA-N
XLogP0.17
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 53517601
N-(2-acetamidoethyl)-2-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 53565306
1-(2-amino-2-oxoethyl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-4-piperidinecarboxamide
CID 70752710
3-tert-butyl-N-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 118740607
N,N-dimethyl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 118740609
Sdccgsbi-0662665.P001
CID 118740610
[4-(4-Propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 53192618
1-propan-2-yl-3-[[5-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]urea
CID 134789368
3-[(propan-2-ylcarbamoylamino)methyl]-N-prop-2-ynyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134789642
N-propan-2-yl-3-[(propan-2-ylcarbamoylamino)methyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134790686
1-[[5-(4-acetylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3-tert-butylurea
CID 134798699
tert-butyl (2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 51089581

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione (CID 131920687) is (5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione is CC(C)(C)n1ncnc1CC[C@@H]1NC(=O)NC1=O.
What is the InChIKey of (5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione?
The InChIKey is ZOQSDYDTAAHJRA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-11(2,3)16-8(12-6-13-16)5-4-7-9(17)15-10(18)14-7/h6-7H,4-5H2,1-3H3,(H2,14,15,17,18)/t7-/m0/s1.
What are the key properties of (5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione?
(5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione has a molecular weight of 251.29 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-(2-tert-butyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 131920687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).