1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H21BrN4OS2 — CID 55753339

IUPAC1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)c3sccc3Br)n2C)cc1
InChIInChI=1S/C19H21BrN4OS2/c1-4-24(5-2)14-8-6-13(7-9-14)18-21-22-19(23(18)3)27-12-16(25)17-15(20)10-11-26-17/h6-11H,4-5,12H2,1-3H3
InChIKeyNFKDIRAQBHNLJP-UHFFFAOYSA-N
MW465.44 g/mol
LogP5.13
Rot. Bonds8

About 1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 55753339) has the molecular formula C19H21BrN4OS2 and a molecular weight of 465.44 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID55753339
Molecular FormulaC19H21BrN4OS2
Molecular Weight465.44 g/mol
Exact Mass464.03
IUPAC Name1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)c3sccc3Br)n2C)cc1
InChIInChI=1S/C19H21BrN4OS2/c1-4-24(5-2)14-8-6-13(7-9-14)18-21-22-19(23(18)3)27-12-16(25)17-15(20)10-11-26-17/h6-11H,4-5,12H2,1-3H3
InChIKeyNFKDIRAQBHNLJP-UHFFFAOYSA-N
XLogP5.13
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 55375854
N-[4-[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 30309473
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
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2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 30309363
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 112805571
N,N-diethyl-4-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
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2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 19641780
N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline
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2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17267363
(2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 41468990
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 55376033

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 55753339) is 1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCN(CC)c1ccc(-c2nnc(SCC(=O)c3sccc3Br)n2C)cc1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is NFKDIRAQBHNLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4OS2/c1-4-24(5-2)14-8-6-13(7-9-14)18-21-22-19(23(18)3)27-12-16(25)17-15(20)10-11-26-17/h6-11H,4-5,12H2,1-3H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 465.44 g/mol, XLogP of 5.13, 8 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-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 55753339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).