4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one

C20H17N3OS3 — CID 7846546

IUPAC4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSc1nnc(-c2cccs2)n1-c1ccccc1)c1cccs1
InChIInChI=1S/C20H17N3OS3/c24-16(17-10-5-12-25-17)9-4-14-27-20-22-21-19(18-11-6-13-26-18)23(20)15-7-2-1-3-8-15/h1-3,5-8,10-13H,4,9,14H2
InChIKeyJGRVQTSKWWDKKO-UHFFFAOYSA-N
MW411.58 g/mol
LogP5.81
Rot. Bonds8

About 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one

4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one (PubChem CID 7846546) has the molecular formula C20H17N3OS3 and a molecular weight of 411.58 g/mol. Its IUPAC name is 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
PubChem CID7846546
Molecular FormulaC20H17N3OS3
Molecular Weight411.58 g/mol
Exact Mass411.05
IUPAC Name4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSc1nnc(-c2cccs2)n1-c1ccccc1)c1cccs1
InChIInChI=1S/C20H17N3OS3/c24-16(17-10-5-12-25-17)9-4-14-27-20-22-21-19(18-11-6-13-26-18)23(20)15-7-2-1-3-8-15/h1-3,5-8,10-13H,4,9,14H2
InChIKeyJGRVQTSKWWDKKO-UHFFFAOYSA-N
XLogP5.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.58
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741458
N-(1-phenylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741437
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
N-[2-(dimethylamino)ethyl]-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741460
3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 78767514
2-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-3-phenylquinazolin-4-one
CID 2456292
N-(2-morpholin-4-ylethyl)-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42741449
methyl 3-oxo-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 2348696
4-methyl-3-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-thiazol-2-one
CID 4798813
propan-2-yl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7846554
N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2357566
1-(4-methoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1336425

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one (CID 7846546) is 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one is O=C(CCCSc1nnc(-c2cccs2)n1-c1ccccc1)c1cccs1.
What is the InChIKey of 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one?
The InChIKey is JGRVQTSKWWDKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS3/c24-16(17-10-5-12-25-17)9-4-14-27-20-22-21-19(18-11-6-13-26-18)23(20)15-7-2-1-3-8-15/h1-3,5-8,10-13H,4,9,14H2.
What are the key properties of 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one?
4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one has a molecular weight of 411.58 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 7846546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).