3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide

C13H15ClN4O — CID 63678665

IUPAC3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide
SMILESCC(C)(CCl)C(=O)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C13H15ClN4O/c1-13(2,9-14)12(19)16-10-5-3-4-6-11(10)18-8-7-15-17-18/h3-8H,9H2,1-2H3,(H,16,19)
InChIKeyVPEMSTBELZMIDD-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.47
Rot. Bonds4

About 3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide

3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide (PubChem CID 63678665) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide
PubChem CID63678665
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide
SMILESCC(C)(CCl)C(=O)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C13H15ClN4O/c1-13(2,9-14)12(19)16-10-5-3-4-6-11(10)18-8-7-15-17-18/h3-8H,9H2,1-2H3,(H,16,19)
InChIKeyVPEMSTBELZMIDD-UHFFFAOYSA-N
XLogP2.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.47
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

2,2,3,3-tetrafluoro-N-[2-(triazol-1-yl)phenyl]propanamide
CID 103737699
(2S)-2-amino-N-[2-(triazol-1-yl)phenyl]butanamide
CID 79025471
(2R)-2-amino-N-[2-(triazol-1-yl)phenyl]propanamide
CID 54991404
N-[2-(triazol-1-yl)phenyl]but-2-enamide
CID 112729497
3-amino-2,2-dimethyl-N-[2-(tetrazol-1-yl)phenyl]propanamide
CID 115426234
N-prop-2-ynyl-2-(triazol-1-yl)aniline
CID 63951872
N-[2-(triazol-1-yl)phenyl]pyridazine-4-carboxamide
CID 75448348
2-amino-3-methoxy-N-[2-(triazol-1-yl)phenyl]propanamide
CID 81083065
N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline
CID 64630327
2-[[2-(triazol-1-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941818
3-chloro-N-[2-(hydroxymethyl)phenyl]-2,2-dimethylpropanamide
CID 63680184
3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide
CID 112835297

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide (CID 63678665) is 3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide is CC(C)(CCl)C(=O)Nc1ccccc1-n1ccnn1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide?
The InChIKey is VPEMSTBELZMIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-13(2,9-14)12(19)16-10-5-3-4-6-11(10)18-8-7-15-17-18/h3-8H,9H2,1-2H3,(H,16,19).
What are the key properties of 3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide?
3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide has a molecular weight of 278.74 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 63678665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).