(5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione

C13H18N6O3 — CID 77095097

IUPAC(5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](CCC(=O)N2CCC(c3ncn[nH]3)CC2)N1
InChIInChI=1S/C13H18N6O3/c20-10(2-1-9-12(21)17-13(22)16-9)19-5-3-8(4-6-19)11-14-7-15-18-11/h7-9H,1-6H2,(H,14,15,18)(H2,16,17,21,22)/t9-/m0/s1
InChIKeyCDSRMRANUSFXBX-VIFPVBQESA-N
MW306.33 g/mol
LogP-0.50
Rot. Bonds4

About (5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione

(5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione (PubChem CID 77095097) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is (5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione
PubChem CID77095097
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name(5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](CCC(=O)N2CCC(c3ncn[nH]3)CC2)N1
InChIInChI=1S/C13H18N6O3/c20-10(2-1-9-12(21)17-13(22)16-9)19-5-3-8(4-6-19)11-14-7-15-18-11/h7-9H,1-6H2,(H,14,15,18)(H2,16,17,21,22)/t9-/m0/s1
InChIKeyCDSRMRANUSFXBX-VIFPVBQESA-N
XLogP-0.50
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione (CID 77095097) is (5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione is O=C1NC(=O)[C@H](CCC(=O)N2CCC(c3ncn[nH]3)CC2)N1.
What is the InChIKey of (5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione?
The InChIKey is CDSRMRANUSFXBX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N6O3/c20-10(2-1-9-12(21)17-13(22)16-9)19-5-3-8(4-6-19)11-14-7-15-18-11/h7-9H,1-6H2,(H,14,15,18)(H2,16,17,21,22)/t9-/m0/s1.
What are the key properties of (5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione?
(5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione has a molecular weight of 306.33 g/mol, XLogP of -0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-oxo-3-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 77095097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).