N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide

C9H15ClN4O — CID 166418934

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide
SMILESCC(C)(C)n1cc(CNC(=O)CCl)nn1
InChIInChI=1S/C9H15ClN4O/c1-9(2,3)14-6-7(12-13-14)5-11-8(15)4-10/h6H,4-5H2,1-3H3,(H,11,15)
InChIKeyBTPABEMEOBYUHU-UHFFFAOYSA-N
MW230.70 g/mol
LogP0.89
Rot. Bonds3

About N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide

N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide (PubChem CID 166418934) has the molecular formula C9H15ClN4O and a molecular weight of 230.70 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide
PubChem CID166418934
Molecular FormulaC9H15ClN4O
Molecular Weight230.70 g/mol
Exact Mass230.09
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide
SMILESCC(C)(C)n1cc(CNC(=O)CCl)nn1
InChIInChI=1S/C9H15ClN4O/c1-9(2,3)14-6-7(12-13-14)5-11-8(15)4-10/h6H,4-5H2,1-3H3,(H,11,15)
InChIKeyBTPABEMEOBYUHU-UHFFFAOYSA-N
XLogP0.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.70
LogP ≤ 50.89
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-[(1-tert-butyltriazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 67952412
2-[(1-tert-butyltriazol-4-yl)methylamino]-N-ethylacetamide
CID 103398707
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
N-[(1-tert-butyltriazol-4-yl)methyl]-3,3-dimethylbut-1-en-2-amine
CID 161032604
N-tert-butyl-2-[(1-tert-butyltriazol-4-yl)methylamino]acetamide
CID 103399299
tert-butyl N-[2-[(1-tert-butyltriazol-4-yl)methylamino]-2-methylpropyl]carbamate
CID 103527141
3-[(1-tert-butyltriazol-4-yl)methylamino]-N-(2-methoxyethyl)propanamide
CID 103399373
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443
2-chloro-N-[(1-cyclopentyltriazol-4-yl)methyl]acetamide
CID 166430643
tert-butyl 2-[(1-tert-butyltriazol-4-yl)methylamino]acetate
CID 103399286
N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103399091
methyl 3-[(1-tert-butyltriazol-4-yl)methylamino]butanoate
CID 114283686

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide (CID 166418934) is N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide is CC(C)(C)n1cc(CNC(=O)CCl)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide?
The InChIKey is BTPABEMEOBYUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4O/c1-9(2,3)14-6-7(12-13-14)5-11-8(15)4-10/h6H,4-5H2,1-3H3,(H,11,15).
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide?
N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide has a molecular weight of 230.70 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloroacetamide is sourced from PubChem (CID 166418934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).