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

C16H18N4O2S — CID 35357741

IUPAC1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
SMILESCc1ccc(-c2nnc(SCCN3C(=O)CCC3=O)n2C)cc1
InChIInChI=1S/C16H18N4O2S/c1-11-3-5-12(6-4-11)15-17-18-16(19(15)2)23-10-9-20-13(21)7-8-14(20)22/h3-6H,7-10H2,1-2H3
InChIKeyMTPGHKDBJANMQI-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.03
Rot. Bonds5

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

1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione (PubChem CID 35357741) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
PubChem CID35357741
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
SMILESCc1ccc(-c2nnc(SCCN3C(=O)CCC3=O)n2C)cc1
InChIInChI=1S/C16H18N4O2S/c1-11-3-5-12(6-4-11)15-17-18-16(19(15)2)23-10-9-20-13(21)7-8-14(20)22/h3-6H,7-10H2,1-2H3
InChIKeyMTPGHKDBJANMQI-UHFFFAOYSA-N
XLogP2.03
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864878
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
1-[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidin-2-one
CID 78883261
1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35360844
N,N-dimethyl-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518620
1-[2-[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
CID 30862352
1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
1-(4-acetylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17450663
1-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35361840
ethyl (2E)-2-[3-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 92932073
N-(ethylcarbamoyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518694
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione (CID 35357741) is 1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione is Cc1ccc(-c2nnc(SCCN3C(=O)CCC3=O)n2C)cc1.
What is the InChIKey of 1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is MTPGHKDBJANMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-11-3-5-12(6-4-11)15-17-18-16(19(15)2)23-10-9-20-13(21)7-8-14(20)22/h3-6H,7-10H2,1-2H3.
What are the key properties of 1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione?
1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 330.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 35357741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).