1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one

C22H22N4O2S — CID 4859022

IUPAC1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
SMILESCc1ccc(-c2nnc(SCC(=O)N3CCCC3=O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22N4O2S/c1-15-5-9-17(10-6-15)21-23-24-22(26(21)18-11-7-16(2)8-12-18)29-14-20(28)25-13-3-4-19(25)27/h5-12H,3-4,13-14H2,1-2H3
InChIKeyLOMXTAKQIQUICJ-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.79
Rot. Bonds5

About 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one

1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one (PubChem CID 4859022) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
PubChem CID4859022
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
SMILESCc1ccc(-c2nnc(SCC(=O)N3CCCC3=O)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22N4O2S/c1-15-5-9-17(10-6-15)21-23-24-22(26(21)18-11-7-16(2)8-12-18)29-14-20(28)25-13-3-4-19(25)27/h5-12H,3-4,13-14H2,1-2H3
InChIKeyLOMXTAKQIQUICJ-UHFFFAOYSA-N
XLogP3.79
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 4261220
1-[2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2520147
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154
1-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2633303
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 24559177
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7274745
1-(4-benzylpiperazin-1-yl)-2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1197911
1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 4845758
1-[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 2536355
1-[2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 7249615
methyl 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1206678
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239265

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one (CID 4859022) is 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one is Cc1ccc(-c2nnc(SCC(=O)N3CCCC3=O)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
The InChIKey is LOMXTAKQIQUICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15-5-9-17(10-6-15)21-23-24-22(26(21)18-11-7-16(2)8-12-18)29-14-20(28)25-13-3-4-19(25)27/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one?
1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one has a molecular weight of 406.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one is sourced from PubChem (CID 4859022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).