1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C17H28N6O2 — CID 72893121

IUPAC1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN1C(=O)N(Cc2nncn2C(C)C)C(=O)C12CCNCC2
InChIInChI=1S/C17H28N6O2/c1-12(2)9-23-16(25)21(10-14-20-19-11-22(14)13(3)4)15(24)17(23)5-7-18-8-6-17/h11-13,18H,5-10H2,1-4H3
InChIKeyXZSQNIUHLALPSE-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.40
Rot. Bonds5

About 1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 72893121) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID72893121
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)CN1C(=O)N(Cc2nncn2C(C)C)C(=O)C12CCNCC2
InChIInChI=1S/C17H28N6O2/c1-12(2)9-23-16(25)21(10-14-20-19-11-22(14)13(3)4)15(24)17(23)5-7-18-8-6-17/h11-13,18H,5-10H2,1-4H3
InChIKeyXZSQNIUHLALPSE-UHFFFAOYSA-N
XLogP1.40
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 72893121) is 1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)CN1C(=O)N(Cc2nncn2C(C)C)C(=O)C12CCNCC2.
What is the InChIKey of 1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is XZSQNIUHLALPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-12(2)9-23-16(25)21(10-14-20-19-11-22(14)13(3)4)15(24)17(23)5-7-18-8-6-17/h11-13,18H,5-10H2,1-4H3.
What are the key properties of 1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 348.45 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 72893121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).