1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C16H15BrN4OS — CID 40550336

IUPAC1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2ncn[nH]2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN4OS/c1-10-7-14(15(22)8-23-16-18-9-19-20-16)11(2)21(10)13-5-3-12(17)4-6-13/h3-7,9H,8H2,1-2H3,(H,18,19,20)
InChIKeyODNXONIKKINBEG-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.95
Rot. Bonds5

About 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 40550336) has the molecular formula C16H15BrN4OS and a molecular weight of 391.29 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID40550336
Molecular FormulaC16H15BrN4OS
Molecular Weight391.29 g/mol
Exact Mass390.01
IUPAC Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2ncn[nH]2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN4OS/c1-10-7-14(15(22)8-23-16-18-9-19-20-16)11(2)21(10)13-5-3-12(17)4-6-13/h3-7,9H,8H2,1-2H3,(H,18,19,20)
InChIKeyODNXONIKKINBEG-UHFFFAOYSA-N
XLogP3.95
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
CID 2084314
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2528117
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42124705
(2S)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 40550348
methyl 4-[2,5-dimethyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]pyrrol-1-yl]butanoate
CID 8706849
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 3630921
3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 3986972
1-(4-bromophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide
CID 119503905
2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4223293
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3924626
2-[4-(4-bromobenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659493
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2485299

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 40550336) is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is Cc1cc(C(=O)CSc2ncn[nH]2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is ODNXONIKKINBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS/c1-10-7-14(15(22)8-23-16-18-9-19-20-16)11(2)21(10)13-5-3-12(17)4-6-13/h3-7,9H,8H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 391.29 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 40550336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).