1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C18H20N6O3 — CID 165427262

IUPAC1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)c3cn[nH]n3)CC2)C1=O
InChIInChI=1S/C18H20N6O3/c1-22-16(26)18(24(17(22)27)12-13-5-3-2-4-6-13)7-9-23(10-8-18)15(25)14-11-19-21-20-14/h2-6,11H,7-10,12H2,1H3,(H,19,20,21)
InChIKeyDPHAOORLGQJKEQ-UHFFFAOYSA-N
MW368.40 g/mol
LogP0.87
Rot. Bonds3

About 1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 165427262) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID165427262
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)c3cn[nH]n3)CC2)C1=O
InChIInChI=1S/C18H20N6O3/c1-22-16(26)18(24(17(22)27)12-13-5-3-2-4-6-13)7-9-23(10-8-18)15(25)14-11-19-21-20-14/h2-6,11H,7-10,12H2,1H3,(H,19,20,21)
InChIKeyDPHAOORLGQJKEQ-UHFFFAOYSA-N
XLogP0.87
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.87
H-Bond Donors ≤ 51
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 1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 165427262) is 1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN1C(=O)N(Cc2ccccc2)C2(CCN(C(=O)c3cn[nH]n3)CC2)C1=O.
What is the InChIKey of 1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is DPHAOORLGQJKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-22-16(26)18(24(17(22)27)12-13-5-3-2-4-6-13)7-9-23(10-8-18)15(25)14-11-19-21-20-14/h2-6,11H,7-10,12H2,1H3,(H,19,20,21).
What are the key properties of 1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 368.40 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-8-(2H-triazole-4-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 165427262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).