1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one

C19H21N3OS2 — CID 158810545

IUPAC1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCCc1ccc(CC(=O)CSc2nnc(-c3cccs3)n2CC)cc1
InChIInChI=1S/C19H21N3OS2/c1-3-14-7-9-15(10-8-14)12-16(23)13-25-19-21-20-18(22(19)4-2)17-6-5-11-24-17/h5-11H,3-4,12-13H2,1-2H3
InChIKeyIUPYFRPROFSSLR-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.49
Rot. Bonds8

About 1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one

1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (PubChem CID 158810545) has the molecular formula C19H21N3OS2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
PubChem CID158810545
Molecular FormulaC19H21N3OS2
Molecular Weight371.53 g/mol
Exact Mass371.11
IUPAC Name1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCCc1ccc(CC(=O)CSc2nnc(-c3cccs3)n2CC)cc1
InChIInChI=1S/C19H21N3OS2/c1-3-14-7-9-15(10-8-14)12-16(23)13-25-19-21-20-18(22(19)4-2)17-6-5-11-24-17/h5-11H,3-4,12-13H2,1-2H3
InChIKeyIUPYFRPROFSSLR-UHFFFAOYSA-N
XLogP4.49
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41146550
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 4287995
N-benzyl-N-ethyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55304463
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2586519
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2704496
N-ethyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2586522
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2448165
1-(3,4-dihydroxyphenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 71905403
(2-methoxyphenyl) 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78777322
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 30317114
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2586533

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (CID 158810545) is 1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is CCc1ccc(CC(=O)CSc2nnc(-c3cccs3)n2CC)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The InChIKey is IUPYFRPROFSSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS2/c1-3-14-7-9-15(10-8-14)12-16(23)13-25-19-21-20-18(22(19)4-2)17-6-5-11-24-17/h5-11H,3-4,12-13H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one has a molecular weight of 371.53 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 158810545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).