(2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one

C19H15Cl2N3O3 — CID 40553466

IUPAC(2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one
SMILESCC(=O)c1ccc(-n2cc(C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)nn2)cc1
InChIInChI=1S/C19H15Cl2N3O3/c1-11(25)13-3-6-15(7-4-13)24-10-17(22-23-24)19(26)12(2)27-18-8-5-14(20)9-16(18)21/h3-10,12H,1-2H3/t12-/m0/s1
InChIKeyWBYZYGDFADIHMJ-LBPRGKRZSA-N
MW404.25 g/mol
LogP4.43
Rot. Bonds6

About (2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one

(2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one (PubChem CID 40553466) has the molecular formula C19H15Cl2N3O3 and a molecular weight of 404.25 g/mol. Its IUPAC name is (2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one
PubChem CID40553466
Molecular FormulaC19H15Cl2N3O3
Molecular Weight404.25 g/mol
Exact Mass403.05
IUPAC Name(2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one
SMILESCC(=O)c1ccc(-n2cc(C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)nn2)cc1
InChIInChI=1S/C19H15Cl2N3O3/c1-11(25)13-3-6-15(7-4-13)24-10-17(22-23-24)19(26)12(2)27-18-8-5-14(20)9-16(18)21/h3-10,12H,1-2H3/t12-/m0/s1
InChIKeyWBYZYGDFADIHMJ-LBPRGKRZSA-N
XLogP4.43
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-difluorophenoxy)-1-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]propan-1-one
CID 3345210
2-(2,4-dichlorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 60625931
ethyl 4-[4-[2-[(2,4-dichlorophenyl)methyl]-3-ethoxy-3-oxopropanoyl]triazol-1-yl]benzoate
CID 3801688
(2R)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 40556189
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
1-N',4-N'-bis[2-(2,4-dichlorophenoxy)propanoyl]benzene-1,4-dicarbohydrazide
CID 3359373
azanium 2-(2,4-dichlorophenoxy)propanoate
CID 21219600
amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862373
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]ethanone
CID 63532509

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
The IUPAC name of (2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one (CID 40553466) is (2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one is CC(=O)c1ccc(-n2cc(C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)nn2)cc1.
What is the InChIKey of (2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
The InChIKey is WBYZYGDFADIHMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3/c1-11(25)13-3-6-15(7-4-13)24-10-17(22-23-24)19(26)12(2)27-18-8-5-14(20)9-16(18)21/h3-10,12H,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
(2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one has a molecular weight of 404.25 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(4-acetylphenyl)triazol-4-yl]-2-(2,4-dichlorophenoxy)propan-1-one is sourced from PubChem (CID 40553466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).