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

C16H20N4OS — CID 2544184

IUPAC2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)N1CCCC1
InChIInChI=1S/C16H20N4OS/c1-12-7-3-4-8-14(12)20-13(2)17-18-16(20)22-11-15(21)19-9-5-6-10-19/h3-4,7-8H,5-6,9-11H2,1-2H3
InChIKeyHXOSMLVSQGGBJD-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.60
Rot. Bonds4

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

2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2544184) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2544184
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccccc1-n1c(C)nnc1SCC(=O)N1CCCC1
InChIInChI=1S/C16H20N4OS/c1-12-7-3-4-8-14(12)20-13(2)17-18-16(20)22-11-15(21)19-9-5-6-10-19/h3-4,7-8H,5-6,9-11H2,1-2H3
InChIKeyHXOSMLVSQGGBJD-UHFFFAOYSA-N
XLogP2.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191
N,N-dimethyl-2-[4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
CID 9488003
2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 42798708
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41164619
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112800251
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46787950
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41291760
1-[2-methyl-4-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone
CID 42734203
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 40656149
1-(azocan-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51145499
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 2544184) is 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is Cc1ccccc1-n1c(C)nnc1SCC(=O)N1CCCC1.
What is the InChIKey of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is HXOSMLVSQGGBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-12-7-3-4-8-14(12)20-13(2)17-18-16(20)22-11-15(21)19-9-5-6-10-19/h3-4,7-8H,5-6,9-11H2,1-2H3.
What are the key properties of 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 316.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2544184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).