N-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide

C9H15ClN4O — CID 166430133

IUPACN-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide
SMILESCC(C)(C)c1n[nH]nc1CNC(=O)CCl
InChIInChI=1S/C9H15ClN4O/c1-9(2,3)8-6(12-14-13-8)5-11-7(15)4-10/h4-5H2,1-3H3,(H,11,15)(H,12,13,14)
InChIKeyKPWYIIVTUFPQEC-UHFFFAOYSA-N
MW230.70 g/mol
LogP0.96
Rot. Bonds3

About N-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide

N-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide (PubChem CID 166430133) has the molecular formula C9H15ClN4O and a molecular weight of 230.70 g/mol. Its IUPAC name is N-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide
PubChem CID166430133
Molecular FormulaC9H15ClN4O
Molecular Weight230.70 g/mol
Exact Mass230.09
IUPAC NameN-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide
SMILESCC(C)(C)c1n[nH]nc1CNC(=O)CCl
InChIInChI=1S/C9H15ClN4O/c1-9(2,3)8-6(12-14-13-8)5-11-7(15)4-10/h4-5H2,1-3H3,(H,11,15)(H,12,13,14)
InChIKeyKPWYIIVTUFPQEC-UHFFFAOYSA-N
XLogP0.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.70
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-chloroacetamide
CID 166430893
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-chloroacetamide
CID 146085974
2-chloro-N-[(5-methyl-1,3-oxazol-4-yl)methyl]acetamide
CID 130794359
N-[(5-tert-butylthiophen-2-yl)methyl]-2-chloroacetamide
CID 166407428
2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide
CID 131071456
N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162010
2-chloro-N-[(4-ethyl-1,3-oxazol-5-yl)methyl]acetamide
CID 167926313
2-chloro-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65105534
N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide
CID 166418934
2-chloro-N-(3-hydroxy-3-methylbutyl)acetamide
CID 130570453
2-chloro-N-[(3,5-dimethylphenyl)methyl]acetamide
CID 12767964
2-chloro-N-[(4-fluorophenyl)methyl]acetamide
CID 2303709

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide?
The IUPAC name of N-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide (CID 166430133) is N-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide.
What is the SMILES notation for N-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide?
The canonical SMILES for N-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide is CC(C)(C)c1n[nH]nc1CNC(=O)CCl.
What is the InChIKey of N-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide?
The InChIKey is KPWYIIVTUFPQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4O/c1-9(2,3)8-6(12-14-13-8)5-11-7(15)4-10/h4-5H2,1-3H3,(H,11,15)(H,12,13,14).
What are the key properties of N-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide?
N-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide has a molecular weight of 230.70 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-2H-triazol-4-yl)methyl]-2-chloroacetamide is sourced from PubChem (CID 166430133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).