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

C16H20N4OS — CID 78883261

IUPAC1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one
SMILESCc1cccc(-c2nnc(SCCN3CCCC3=O)n2C)c1
InChIInChI=1S/C16H20N4OS/c1-12-5-3-6-13(11-12)15-17-18-16(19(15)2)22-10-9-20-8-4-7-14(20)21/h3,5-6,11H,4,7-10H2,1-2H3
InChIKeyBZLMDDDZYGDULO-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.51
Rot. Bonds5

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

1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one (PubChem CID 78883261) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one
PubChem CID78883261
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one
SMILESCc1cccc(-c2nnc(SCCN3CCCC3=O)n2C)c1
InChIInChI=1S/C16H20N4OS/c1-12-5-3-6-13(11-12)15-17-18-16(19(15)2)22-10-9-20-8-4-7-14(20)21/h3,5-6,11H,4,7-10H2,1-2H3
InChIKeyBZLMDDDZYGDULO-UHFFFAOYSA-N
XLogP2.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-methyl-3-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-thiazol-2-one
CID 17446533
1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35357741
2-methyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 2519051
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78900289
1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one
CID 78883186
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 16541076
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 17436823
N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
1-(4-bromophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1021740
1-[2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one
CID 78883302
4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 78883251
1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-one
CID 71823766

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one (CID 78883261) is 1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one is Cc1cccc(-c2nnc(SCCN3CCCC3=O)n2C)c1.
What is the InChIKey of 1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one?
The InChIKey is BZLMDDDZYGDULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-12-5-3-6-13(11-12)15-17-18-16(19(15)2)22-10-9-20-8-4-7-14(20)21/h3,5-6,11H,4,7-10H2,1-2H3.
What are the key properties of 1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one?
1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one has a molecular weight of 316.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 78883261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).