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

C19H19BrN4OS — CID 42124705

IUPAC1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nncn2C2CC2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN4OS/c1-12-9-17(13(2)24(12)16-5-3-14(20)4-6-16)18(25)10-26-19-22-21-11-23(19)15-7-8-15/h3-6,9,11,15H,7-8,10H2,1-2H3
InChIKeyUUEUSEYRYQAZKU-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.76
Rot. Bonds6

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

1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 42124705) has the molecular formula C19H19BrN4OS and a molecular weight of 431.36 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID42124705
Molecular FormulaC19H19BrN4OS
Molecular Weight431.36 g/mol
Exact Mass430.05
IUPAC Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nncn2C2CC2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN4OS/c1-12-9-17(13(2)24(12)16-5-3-14(20)4-6-16)18(25)10-26-19-22-21-11-23(19)15-7-8-15/h3-6,9,11,15H,7-8,10H2,1-2H3
InChIKeyUUEUSEYRYQAZKU-UHFFFAOYSA-N
XLogP4.76
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone
CID 47046552
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 17444494
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2551971
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24623023
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819180
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 46676408
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515214
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 40550336
4-[3-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 41404042
methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4819770
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 16603409
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-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 42124705) is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nncn2C2CC2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is UUEUSEYRYQAZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4OS/c1-12-9-17(13(2)24(12)16-5-3-14(20)4-6-16)18(25)10-26-19-22-21-11-23(19)15-7-8-15/h3-6,9,11,15H,7-8,10H2,1-2H3.
What are the key properties of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 431.36 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 42124705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).