2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C22H23BrN4OS — CID 2482787

IUPAC2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)N1CCCC1
InChIInChI=1S/C22H23BrN4OS/c23-19-10-8-18(9-11-19)21-24-25-22(29-16-20(28)26-13-4-5-14-26)27(21)15-12-17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-16H2
InChIKeyORDOGZZOILTCIG-UHFFFAOYSA-N
MW471.42 g/mol
LogP4.66
Rot. Bonds7

About 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2482787) has the molecular formula C22H23BrN4OS and a molecular weight of 471.42 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2482787
Molecular FormulaC22H23BrN4OS
Molecular Weight471.42 g/mol
Exact Mass470.08
IUPAC Name2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)N1CCCC1
InChIInChI=1S/C22H23BrN4OS/c23-19-10-8-18(9-11-19)21-24-25-22(29-16-20(28)26-13-4-5-14-26)27(21)15-12-17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-16H2
InChIKeyORDOGZZOILTCIG-UHFFFAOYSA-N
XLogP4.66
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1147148
2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 3213575
1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16509573
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16508205
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 16508195
2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 5309000
2-[[4-benzyl-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 20896466
1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16508467
(2S)-2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 2078607
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 3634024

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 2482787) is 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc(-c2ccc(Br)cc2)n1CCc1ccccc1)N1CCCC1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is ORDOGZZOILTCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4OS/c23-19-10-8-18(9-11-19)21-24-25-22(29-16-20(28)26-13-4-5-14-26)27(21)15-12-17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-16H2.
What are the key properties of 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 471.42 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2482787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).