1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C15H12BrN3OS3 — CID 55753578

IUPAC1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccs2)n1C1CC1)c1sccc1Br
InChIInChI=1S/C15H12BrN3OS3/c16-10-5-7-22-13(10)11(20)8-23-15-18-17-14(12-2-1-6-21-12)19(15)9-3-4-9/h1-2,5-7,9H,3-4,8H2
InChIKeyBDGHHFLWVNPNEH-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.14
Rot. Bonds6

About 1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 55753578) has the molecular formula C15H12BrN3OS3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID55753578
Molecular FormulaC15H12BrN3OS3
Molecular Weight426.39 g/mol
Exact Mass424.93
IUPAC Name1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccs2)n1C1CC1)c1sccc1Br
InChIInChI=1S/C15H12BrN3OS3/c16-10-5-7-22-13(10)11(20)8-23-15-18-17-14(12-2-1-6-21-12)19(15)9-3-4-9/h1-2,5-7,9H,3-4,8H2
InChIKeyBDGHHFLWVNPNEH-UHFFFAOYSA-N
XLogP5.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dichlorophenyl)ethanone
CID 9380825
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 8878762
N-tert-butyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7649065
1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7649258
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7649164
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8878980
2-[[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylacetamide
CID 8644872
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 8644788
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8878736
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 9383077
N-[4-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-fluorophenyl]acetamide
CID 8879003
N-(5-chloro-2-pyridinyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7649077

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 55753578) is 1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2cccs2)n1C1CC1)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is BDGHHFLWVNPNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3OS3/c16-10-5-7-22-13(10)11(20)8-23-15-18-17-14(12-2-1-6-21-12)19(15)9-3-4-9/h1-2,5-7,9H,3-4,8H2.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 426.39 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 55753578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).