3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide

C13H15ClN4O2 — CID 90748514

IUPAC3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide
SMILESCOC(C)(c1ccc(Cl)cc1)C(C(N)=O)n1ccnn1
InChIInChI=1S/C13H15ClN4O2/c1-13(20-2,9-3-5-10(14)6-4-9)11(12(15)19)18-8-7-16-17-18/h3-8,11H,1-2H3,(H2,15,19)
InChIKeyQBDHDCHCINLLDX-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.52
Rot. Bonds5

About 3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide

3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide (PubChem CID 90748514) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide
PubChem CID90748514
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide
SMILESCOC(C)(c1ccc(Cl)cc1)C(C(N)=O)n1ccnn1
InChIInChI=1S/C13H15ClN4O2/c1-13(20-2,9-3-5-10(14)6-4-9)11(12(15)19)18-8-7-16-17-18/h3-8,11H,1-2H3,(H2,15,19)
InChIKeyQBDHDCHCINLLDX-UHFFFAOYSA-N
XLogP1.52
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-2-(triazol-1-yl)propanamide
CID 91293121
2-(4-chlorophenyl)-2-methylpropanamide;hydrochloride
CID 141041521
2-(triazol-1-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 70350915
methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
CID 97034672
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
ethyl 1-[2-carbamoyl-3-(4-chlorophenyl)-3-methylbutyl]-5-methylimidazole-4-carboxylate
CID 57227142
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
(2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid
CID 67539036
methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate
CID 82561216
1-[1-(4-chlorophenoxy)-3,3-dimethylbut-1-enyl]triazole
CID 70517047
2-[(Z)-1-(4-chlorophenyl)-2-(triazol-1-yl)ethenoxy]pentan-3-one
CID 70416213
6-amino-4-(4-chlorophenyl)-2,4-dimethylhexan-3-one
CID 59670752

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide?
The IUPAC name of 3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide (CID 90748514) is 3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide?
The canonical SMILES for 3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide is COC(C)(c1ccc(Cl)cc1)C(C(N)=O)n1ccnn1.
What is the InChIKey of 3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide?
The InChIKey is QBDHDCHCINLLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-13(20-2,9-3-5-10(14)6-4-9)11(12(15)19)18-8-7-16-17-18/h3-8,11H,1-2H3,(H2,15,19).
What are the key properties of 3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide?
3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide has a molecular weight of 294.74 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-methoxy-2-(triazol-1-yl)butanamide is sourced from PubChem (CID 90748514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).