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

C22H27N5OS — CID 5309000

IUPAC2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCn1cccc1Cc1nnc(SCC(=O)N2CCCC2)n1CCc1ccccc1
InChIInChI=1S/C22H27N5OS/c1-25-12-7-10-19(25)16-20-23-24-22(29-17-21(28)26-13-5-6-14-26)27(20)15-11-18-8-3-2-4-9-18/h2-4,7-10,12H,5-6,11,13-17H2,1H3
InChIKeyGQMMCMCXLREEDB-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.16
Rot. Bonds8

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

2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 5309000) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID5309000
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCn1cccc1Cc1nnc(SCC(=O)N2CCCC2)n1CCc1ccccc1
InChIInChI=1S/C22H27N5OS/c1-25-12-7-10-19(25)16-20-23-24-22(29-17-21(28)26-13-5-6-14-26)27(20)15-11-18-8-3-2-4-9-18/h2-4,7-10,12H,5-6,11,13-17H2,1H3
InChIKeyGQMMCMCXLREEDB-UHFFFAOYSA-N
XLogP3.16
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 126221799
2-[[5-benzyl-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 654788
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2482787
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-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1021606
2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303713
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
2-[(5-benzyl-4-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 3181027
2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1154491
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 7681794

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 5309000) is 2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is Cn1cccc1Cc1nnc(SCC(=O)N2CCCC2)n1CCc1ccccc1.
What is the InChIKey of 2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is GQMMCMCXLREEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-25-12-7-10-19(25)16-20-23-24-22(29-17-21(28)26-13-5-6-14-26)27(20)15-11-18-8-3-2-4-9-18/h2-4,7-10,12H,5-6,11,13-17H2,1H3.
What are the key properties of 2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 409.56 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 5309000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).