(5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione

C13H13N5O2 — CID 95137573

IUPAC(5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](Cc2n[nH]c(Cc3ccccc3)n2)N1
InChIInChI=1S/C13H13N5O2/c19-12-9(14-13(20)16-12)7-11-15-10(17-18-11)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,17,18)(H2,14,16,19,20)/t9-/m0/s1
InChIKeyJDUSBYBFDWBQGI-VIFPVBQESA-N
MW271.28 g/mol
LogP0.15
Rot. Bonds4

About (5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione

(5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione (PubChem CID 95137573) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is (5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione
PubChem CID95137573
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name(5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](Cc2n[nH]c(Cc3ccccc3)n2)N1
InChIInChI=1S/C13H13N5O2/c19-12-9(14-13(20)16-12)7-11-15-10(17-18-11)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,17,18)(H2,14,16,19,20)/t9-/m0/s1
InChIKeyJDUSBYBFDWBQGI-VIFPVBQESA-N
XLogP0.15
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.15
H-Bond Donors ≤ 53
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 (5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione (CID 95137573) is (5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione is O=C1NC(=O)[C@H](Cc2n[nH]c(Cc3ccccc3)n2)N1.
What is the InChIKey of (5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is JDUSBYBFDWBQGI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13N5O2/c19-12-9(14-13(20)16-12)7-11-15-10(17-18-11)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,17,18)(H2,14,16,19,20)/t9-/m0/s1.
What are the key properties of (5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione?
(5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 271.28 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 95137573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).