5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one

C22H31N7O2 — CID 134603495

IUPAC5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one
SMILESCC(C)(C)c1ccc(-c2nc(NCCCN3CCC(O)CC3)n3[nH]c(=O)nc3n2)cc1
InChIInChI=1S/C22H31N7O2/c1-22(2,3)16-7-5-15(6-8-16)18-24-19(29-20(25-18)26-21(31)27-29)23-11-4-12-28-13-9-17(30)10-14-28/h5-8,17,30H,4,9-14H2,1-3H3,(H2,23,24,25,26,27,31)
InChIKeyAUKFLTQZXODTJK-UHFFFAOYSA-N
MW425.54 g/mol
LogP2.04
Rot. Bonds6

About 5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one

5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one (PubChem CID 134603495) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one
PubChem CID134603495
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Name5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one
SMILESCC(C)(C)c1ccc(-c2nc(NCCCN3CCC(O)CC3)n3[nH]c(=O)nc3n2)cc1
InChIInChI=1S/C22H31N7O2/c1-22(2,3)16-7-5-15(6-8-16)18-24-19(29-20(25-18)26-21(31)27-29)23-11-4-12-28-13-9-17(30)10-14-28/h5-8,17,30H,4,9-14H2,1-3H3,(H2,23,24,25,26,27,31)
InChIKeyAUKFLTQZXODTJK-UHFFFAOYSA-N
XLogP2.04
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one?
The IUPAC name of 5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one (CID 134603495) is 5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one?
The canonical SMILES for 5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one is CC(C)(C)c1ccc(-c2nc(NCCCN3CCC(O)CC3)n3[nH]c(=O)nc3n2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one?
The InChIKey is AUKFLTQZXODTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-22(2,3)16-7-5-15(6-8-16)18-24-19(29-20(25-18)26-21(31)27-29)23-11-4-12-28-13-9-17(30)10-14-28/h5-8,17,30H,4,9-14H2,1-3H3,(H2,23,24,25,26,27,31).
What are the key properties of 5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one?
5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one has a molecular weight of 425.54 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-7-[3-(4-hydroxypiperidin-1-yl)propylamino]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-one is sourced from PubChem (CID 134603495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).