2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one

C21H31BN4O4 — CID 178108868

IUPAC2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
SMILESCN1CCC(Oc2nn(C)c(=O)n2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C21H31BN4O4/c1-20(2)21(3,4)30-22(29-20)15-7-9-16(10-8-15)26-18(23-25(6)19(26)27)28-17-11-13-24(5)14-12-17/h7-10,17H,11-14H2,1-6H3
InChIKeyDGQFUXSGVNNQFR-UHFFFAOYSA-N
MW414.32 g/mol
LogP1.34
Rot. Bonds4

About 2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one

2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one (PubChem CID 178108868) has the molecular formula C21H31BN4O4 and a molecular weight of 414.32 g/mol. Its IUPAC name is 2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
PubChem CID178108868
Molecular FormulaC21H31BN4O4
Molecular Weight414.32 g/mol
Exact Mass414.24
IUPAC Name2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
SMILESCN1CCC(Oc2nn(C)c(=O)n2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C21H31BN4O4/c1-20(2)21(3,4)30-22(29-20)15-7-9-16(10-8-15)26-18(23-25(6)19(26)27)28-17-11-13-24(5)14-12-17/h7-10,17H,11-14H2,1-6H3
InChIKeyDGQFUXSGVNNQFR-UHFFFAOYSA-N
XLogP1.34
TPSA70.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 144637519
4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
CID 174253438
tert-butyl-dimethyl-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]oxysilane
CID 163388633
2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
CID 90143591
2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]propan-1-one
CID 162677583
N-methyl-N-(1-methylpiperidin-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 123492991
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one
CID 86710933
(3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 166093270
4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 153225436
(2R)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 166092276
1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine
CID 154669374
2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole
CID 168993577

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one (CID 178108868) is 2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one is CN1CCC(Oc2nn(C)c(=O)n2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.
What is the InChIKey of 2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is DGQFUXSGVNNQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BN4O4/c1-20(2)21(3,4)30-22(29-20)15-7-9-16(10-8-15)26-18(23-25(6)19(26)27)28-17-11-13-24(5)14-12-17/h7-10,17H,11-14H2,1-6H3.
What are the key properties of 2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one?
2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 414.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 178108868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).