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

C24H28N4OS — CID 42730771

IUPAC4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCc1ccccc1-n1c(Cc2ccccc2)nnc1SCCCC(=O)N1CCCC1
InChIInChI=1S/C24H28N4OS/c1-19-10-5-6-13-21(19)28-22(18-20-11-3-2-4-12-20)25-26-24(28)30-17-9-14-23(29)27-15-7-8-16-27/h2-6,10-13H,7-9,14-18H2,1H3
InChIKeyKDGZMIBSMFXYLF-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.66
Rot. Bonds8

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

4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 42730771) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID42730771
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCc1ccccc1-n1c(Cc2ccccc2)nnc1SCCCC(=O)N1CCCC1
InChIInChI=1S/C24H28N4OS/c1-19-10-5-6-13-21(19)28-22(18-20-11-3-2-4-12-20)25-26-24(28)30-17-9-14-23(29)27-15-7-8-16-27/h2-6,10-13H,7-9,14-18H2,1H3
InChIKeyKDGZMIBSMFXYLF-UHFFFAOYSA-N
XLogP4.66
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
CID 42730779
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42730769
ethyl 4-[4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]piperazine-1-carboxylate
CID 42741916
4-[5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
CID 3973433
ethyl 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123974
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one
CID 42741872
4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
CID 42730859
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 42741996
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2544184
4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
CID 5224087
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 3964699
1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191

Frequently Asked Questions

What is the IUPAC name of 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one (CID 42730771) is 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one is Cc1ccccc1-n1c(Cc2ccccc2)nnc1SCCCC(=O)N1CCCC1.
What is the InChIKey of 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is KDGZMIBSMFXYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-19-10-5-6-13-21(19)28-22(18-20-11-3-2-4-12-20)25-26-24(28)30-17-9-14-23(29)27-15-7-8-16-27/h2-6,10-13H,7-9,14-18H2,1H3.
What are the key properties of 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 420.58 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 42730771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).