[(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid

C15H21BN4O3 — CID 155511095

IUPAC[(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
SMILESCc1c(C(=O)N[C@@H](CC(C)C)B(O)O)nnn1-c1ccccc1
InChIInChI=1S/C15H21BN4O3/c1-10(2)9-13(16(22)23)17-15(21)14-11(3)20(19-18-14)12-7-5-4-6-8-12/h4-8,10,13,22-23H,9H2,1-3H3,(H,17,21)/t13-/m0/s1
InChIKeyGFMNVWASCVSUEJ-ZDUSSCGKSA-N
MW316.17 g/mol
LogP0.73
Rot. Bonds6

About [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid

[(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid (PubChem CID 155511095) has the molecular formula C15H21BN4O3 and a molecular weight of 316.17 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
PubChem CID155511095
Molecular FormulaC15H21BN4O3
Molecular Weight316.17 g/mol
Exact Mass316.17
IUPAC Name[(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
SMILESCc1c(C(=O)N[C@@H](CC(C)C)B(O)O)nnn1-c1ccccc1
InChIInChI=1S/C15H21BN4O3/c1-10(2)9-13(16(22)23)17-15(21)14-11(3)20(19-18-14)12-7-5-4-6-8-12/h4-8,10,13,22-23H,9H2,1-3H3,(H,17,21)/t13-/m0/s1
InChIKeyGFMNVWASCVSUEJ-ZDUSSCGKSA-N
XLogP0.73
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 50.73
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)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
CID 155554765
[(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155534083
1,2,3-Triazole, 1-(4-aminophenyl)-4-(diethylcarboxamide)-5-methyl-, hydrochloride
CID 115986
1-(2-fluorophenyl)-5-methyl-N-phenyl-1H-1,2,3-triazole-4-carboxamide
CID 2137590
5-methyl-N,1-diphenyl-1H-1,2,3-triazole-4-carboxamide
CID 6464018
N-(cyclopropylmethyl)-5-methyl-2-phenyltriazole-4-carboxamide
CID 342623
N-cyclopentyl-5-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide
CID 16649242
1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 7245409
1,2,3-Triazole-4-carboxamide, N,N-diethyl-5-methyl-1-phenyl-
CID 115988
1,2,3-Triazole-4-carboxamide, N,N-dimethyl-5-methyl-1-phenyl-
CID 115991
1,2,3-Triazole-4-carboxamide, N,N-dipropyl-5-methyl-1-phenyl-
CID 115992

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid (CID 155511095) is [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid is Cc1c(C(=O)N[C@@H](CC(C)C)B(O)O)nnn1-c1ccccc1.
What is the InChIKey of [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid?
The InChIKey is GFMNVWASCVSUEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21BN4O3/c1-10(2)9-13(16(22)23)17-15(21)14-11(3)20(19-18-14)12-7-5-4-6-8-12/h4-8,10,13,22-23H,9H2,1-3H3,(H,17,21)/t13-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid?
[(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid has a molecular weight of 316.17 g/mol, XLogP of 0.73, 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-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid is sourced from PubChem (CID 155511095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).