3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C14H14F3N7O2 — CID 127742253

IUPAC3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)NC2(CCN(c3cc(C(F)(F)F)nc4ncnn34)CC2)C1=O
InChIInChI=1S/C14H14F3N7O2/c1-22-10(25)13(21-12(22)26)2-4-23(5-3-13)9-6-8(14(15,16)17)20-11-18-7-19-24(9)11/h6-7H,2-5H2,1H3,(H,21,26)
InChIKeyXLZYZGJHRNGSIT-UHFFFAOYSA-N
MW369.31 g/mol
LogP0.66
Rot. Bonds1

About 3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 127742253) has the molecular formula C14H14F3N7O2 and a molecular weight of 369.31 g/mol. Its IUPAC name is 3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID127742253
Molecular FormulaC14H14F3N7O2
Molecular Weight369.31 g/mol
Exact Mass369.12
IUPAC Name3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCN1C(=O)NC2(CCN(c3cc(C(F)(F)F)nc4ncnn34)CC2)C1=O
InChIInChI=1S/C14H14F3N7O2/c1-22-10(25)13(21-12(22)26)2-4-23(5-3-13)9-6-8(14(15,16)17)20-11-18-7-19-24(9)11/h6-7H,2-5H2,1H3,(H,21,26)
InChIKeyXLZYZGJHRNGSIT-UHFFFAOYSA-N
XLogP0.66
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 127742253) is 3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CN1C(=O)NC2(CCN(c3cc(C(F)(F)F)nc4ncnn34)CC2)C1=O.
What is the InChIKey of 3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is XLZYZGJHRNGSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N7O2/c1-22-10(25)13(21-12(22)26)2-4-23(5-3-13)9-6-8(14(15,16)17)20-11-18-7-19-24(9)11/h6-7H,2-5H2,1H3,(H,21,26).
What are the key properties of 3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 369.31 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 127742253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).