1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one

C18H19N3O2S — CID 42731266

IUPAC1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one
SMILESCCOc1nc(-c2cccs2)n(C(=O)C(CC)c2ccccc2)n1
InChIInChI=1S/C18H19N3O2S/c1-3-14(13-9-6-5-7-10-13)17(22)21-16(15-11-8-12-24-15)19-18(20-21)23-4-2/h5-12,14H,3-4H2,1-2H3
InChIKeySMEXSNZJPWNEEP-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.24
Rot. Bonds6

About 1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one

1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one (PubChem CID 42731266) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one
PubChem CID42731266
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one
SMILESCCOc1nc(-c2cccs2)n(C(=O)C(CC)c2ccccc2)n1
InChIInChI=1S/C18H19N3O2S/c1-3-14(13-9-6-5-7-10-13)17(22)21-16(15-11-8-12-24-15)19-18(20-21)23-4-2/h5-12,14H,3-4H2,1-2H3
InChIKeySMEXSNZJPWNEEP-UHFFFAOYSA-N
XLogP4.24
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one
CID 42731249
(2,4-dichlorophenyl)-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)methanone
CID 1062032
(2-bromophenyl)-(3-methoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)methanone
CID 42731294
(2S)-1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one
CID 92736620
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
CID 4061544
2-phenyl-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 46533225
ethyl 2-phenylbutanoate;sulfane
CID 174662373
1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one
CID 50751070
ethyl 2-(2-thiophen-2-ylimidazol-1-yl)butanoate
CID 64662267
[4,6-bis[[(2R)-2-phenylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2R)-2-phenylbutanoate
CID 16663730
2-phenyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
CID 16872894
2-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)butanoic acid
CID 116887132

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one (CID 42731266) is 1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one is CCOc1nc(-c2cccs2)n(C(=O)C(CC)c2ccccc2)n1.
What is the InChIKey of 1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one?
The InChIKey is SMEXSNZJPWNEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-3-14(13-9-6-5-7-10-13)17(22)21-16(15-11-8-12-24-15)19-18(20-21)23-4-2/h5-12,14H,3-4H2,1-2H3.
What are the key properties of 1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one?
1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one has a molecular weight of 341.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 42731266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).