N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide

C15H19BN4O3 — CID 164648639

IUPACN-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide
SMILESCC1(C)OB(c2cccc(NC(=O)c3cn[nH]n3)c2)OC1(C)C
InChIInChI=1S/C15H19BN4O3/c1-14(2)15(3,4)23-16(22-14)10-6-5-7-11(8-10)18-13(21)12-9-17-20-19-12/h5-9H,1-4H3,(H,18,21)(H,17,19,20)
InChIKeyNPNGQWXETOLENE-UHFFFAOYSA-N
MW314.15 g/mol
LogP1.36
Rot. Bonds3

About N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide

N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide (PubChem CID 164648639) has the molecular formula C15H19BN4O3 and a molecular weight of 314.15 g/mol. Its IUPAC name is N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide
PubChem CID164648639
Molecular FormulaC15H19BN4O3
Molecular Weight314.15 g/mol
Exact Mass314.16
IUPAC NameN-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide
SMILESCC1(C)OB(c2cccc(NC(=O)c3cn[nH]n3)c2)OC1(C)C
InChIInChI=1S/C15H19BN4O3/c1-14(2)15(3,4)23-16(22-14)10-6-5-7-11(8-10)18-13(21)12-9-17-20-19-12/h5-9H,1-4H3,(H,18,21)(H,17,19,20)
InChIKeyNPNGQWXETOLENE-UHFFFAOYSA-N
XLogP1.36
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-iodophenyl)-2H-triazole-4-carboxamide
CID 47338141
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440
N-(3-methylsulfonylphenyl)-2H-triazole-4-carboxamide
CID 47338227
N-[3-(aminomethyl)phenyl]-2H-triazole-4-carboxamide
CID 63283245
N-[3-(sulfamoylamino)phenyl]-2H-triazole-4-carboxamide
CID 113226196
N-(3,4-dimethylphenyl)-2H-triazole-4-carboxamide
CID 47334767
N-[3-[methyl(propan-2-yl)amino]phenyl]-2H-triazole-4-carboxamide
CID 56785425
3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 59321175
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide
CID 95770554
N-(3-chlorophenyl)-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 169074886
N-(3-chloro-4-methylphenyl)-2H-triazole-4-carboxamide
CID 110475458

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide (CID 164648639) is N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide is CC1(C)OB(c2cccc(NC(=O)c3cn[nH]n3)c2)OC1(C)C.
What is the InChIKey of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide?
The InChIKey is NPNGQWXETOLENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN4O3/c1-14(2)15(3,4)23-16(22-14)10-6-5-7-11(8-10)18-13(21)12-9-17-20-19-12/h5-9H,1-4H3,(H,18,21)(H,17,19,20).
What are the key properties of N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide?
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide has a molecular weight of 314.15 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 164648639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).