3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione

C13H21N5O2 — CID 128840997

IUPAC3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione
SMILESCC(C)N1CC(=O)N(Cc2nc(C(C)(C)C)n[nH]2)C1=O
InChIInChI=1S/C13H21N5O2/c1-8(2)17-7-10(19)18(12(17)20)6-9-14-11(16-15-9)13(3,4)5/h8H,6-7H2,1-5H3,(H,14,15,16)
InChIKeyVMVPDYLABIDPNI-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.27
Rot. Bonds3

About 3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione

3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione (PubChem CID 128840997) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione
PubChem CID128840997
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione
SMILESCC(C)N1CC(=O)N(Cc2nc(C(C)(C)C)n[nH]2)C1=O
InChIInChI=1S/C13H21N5O2/c1-8(2)17-7-10(19)18(12(17)20)6-9-14-11(16-15-9)13(3,4)5/h8H,6-7H2,1-5H3,(H,14,15,16)
InChIKeyVMVPDYLABIDPNI-UHFFFAOYSA-N
XLogP1.27
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione?
The IUPAC name of 3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione (CID 128840997) is 3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione is CC(C)N1CC(=O)N(Cc2nc(C(C)(C)C)n[nH]2)C1=O.
What is the InChIKey of 3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione?
The InChIKey is VMVPDYLABIDPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-8(2)17-7-10(19)18(12(17)20)6-9-14-11(16-15-9)13(3,4)5/h8H,6-7H2,1-5H3,(H,14,15,16).
What are the key properties of 3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione?
3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione has a molecular weight of 279.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-1-propan-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 128840997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).