[(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid

C14H19BN4O3 — CID 155554765

IUPAC[(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1cn(-c2ccccc2)nn1)B(O)O
InChIInChI=1S/C14H19BN4O3/c1-10(2)8-13(15(21)22)16-14(20)12-9-19(18-17-12)11-6-4-3-5-7-11/h3-7,9-10,13,21-22H,8H2,1-2H3,(H,16,20)/t13-/m0/s1
InChIKeyIHGSYSKPSPTWGD-ZDUSSCGKSA-N
MW302.14 g/mol
LogP0.42
Rot. Bonds6

About [(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid

[(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid (PubChem CID 155554765) has the molecular formula C14H19BN4O3 and a molecular weight of 302.14 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
PubChem CID155554765
Molecular FormulaC14H19BN4O3
Molecular Weight302.14 g/mol
Exact Mass302.16
IUPAC Name[(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)c1cn(-c2ccccc2)nn1)B(O)O
InChIInChI=1S/C14H19BN4O3/c1-10(2)8-13(15(21)22)16-14(20)12-9-19(18-17-12)11-6-4-3-5-7-11/h3-7,9-10,13,21-22H,8H2,1-2H3,(H,16,20)/t13-/m0/s1
InChIKeyIHGSYSKPSPTWGD-ZDUSSCGKSA-N
XLogP0.42
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155517370
[(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid
CID 155552083
N-Phenyl-1H-1,2,3-triazole-5-carboxamide
CID 16663190
N-(1-cyclohexylpiperidin-4-yl)-1-(2,4-difluorophenyl)triazole-4-carboxamide
CID 134218714
(2S)-N-hydroxy-4-methyl-2-[(1-phenyltriazol-4-yl)methylcarbamoylamino]pentanamide
CID 141520770
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
N-(1-cyclohexylpiperidin-4-yl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 127396636
[(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
CID 155511095
1-(4-methylphenyl)-N-(1-propan-2-ylpiperidin-4-yl)triazole-4-carboxamide
CID 162661301
1-benzyl-N-phenyltriazole-4-carboxamide
CID 16063411
US11306078, Example 1.097
CID 134209331
US11306078, Example 1.096
CID 134209519

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid (CID 155554765) is [(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)c1cn(-c2ccccc2)nn1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid?
The InChIKey is IHGSYSKPSPTWGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19BN4O3/c1-10(2)8-13(15(21)22)16-14(20)12-9-19(18-17-12)11-6-4-3-5-7-11/h3-7,9-10,13,21-22H,8H2,1-2H3,(H,16,20)/t13-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid?
[(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid has a molecular weight of 302.14 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid is sourced from PubChem (CID 155554765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).