N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide

C10H17BrN4O — CID 164663050

IUPACN-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCCC(C)(C)CBr)nn1
InChIInChI=1S/C10H17BrN4O/c1-10(2,7-11)4-5-12-9(16)8-6-15(3)14-13-8/h6H,4-5,7H2,1-3H3,(H,12,16)
InChIKeySANIEVIUHRRCAI-UHFFFAOYSA-N
MW289.18 g/mol
LogP1.36
Rot. Bonds5

About N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide

N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide (PubChem CID 164663050) has the molecular formula C10H17BrN4O and a molecular weight of 289.18 g/mol. Its IUPAC name is N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide
PubChem CID164663050
Molecular FormulaC10H17BrN4O
Molecular Weight289.18 g/mol
Exact Mass288.06
IUPAC NameN-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCCC(C)(C)CBr)nn1
InChIInChI=1S/C10H17BrN4O/c1-10(2,7-11)4-5-12-9(16)8-6-15(3)14-13-8/h6H,4-5,7H2,1-3H3,(H,12,16)
InChIKeySANIEVIUHRRCAI-UHFFFAOYSA-N
XLogP1.36
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide
CID 110691590
1-methyl-N-(2-piperidin-4-ylethyl)triazole-4-carboxamide
CID 90238996
methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate
CID 110461887
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-1-methyltriazole-4-carboxamide
CID 99873884
1-methyl-N-(2-thiophen-2-ylethyl)triazole-4-carboxamide
CID 45497207
1-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]triazole-4-carboxamide
CID 110461892
N-[2-(3-hydroxyphenyl)ethyl]-1-methyltriazole-4-carboxamide
CID 110482144
1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide
CID 110482116
N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide
CID 45497185
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-1-methyltriazole-4-carboxamide
CID 122293636
N-[2-(1H-indol-3-yl)ethyl]-1-methyltriazole-4-carboxamide
CID 45497188
N-[(2R)-2-hydroxy-2-thiophen-2-ylpropyl]-1-methyltriazole-4-carboxamide
CID 99983177

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide?
The IUPAC name of N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide (CID 164663050) is N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide is Cn1cc(C(=O)NCCC(C)(C)CBr)nn1.
What is the InChIKey of N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide?
The InChIKey is SANIEVIUHRRCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4O/c1-10(2,7-11)4-5-12-9(16)8-6-15(3)14-13-8/h6H,4-5,7H2,1-3H3,(H,12,16).
What are the key properties of N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide?
N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide has a molecular weight of 289.18 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,3-dimethylbutyl)-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 164663050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).