1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione

C14H18N4O2S — CID 134021319

IUPAC1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
SMILESC=CCn1c(SCCN2C(=O)CCC2=O)nnc1C1CC1
InChIInChI=1S/C14H18N4O2S/c1-2-7-18-13(10-3-4-10)15-16-14(18)21-9-8-17-11(19)5-6-12(17)20/h2,10H,1,3-9H2
InChIKeyWVJYLXWJFQPUMN-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.58
Rot. Bonds7

About 1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione

1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione (PubChem CID 134021319) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
PubChem CID134021319
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
SMILESC=CCn1c(SCCN2C(=O)CCC2=O)nnc1C1CC1
InChIInChI=1S/C14H18N4O2S/c1-2-7-18-13(10-3-4-10)15-16-14(18)21-9-8-17-11(19)5-6-12(17)20/h2,10H,1,3-9H2
InChIKeyWVJYLXWJFQPUMN-UHFFFAOYSA-N
XLogP1.58
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 47096176
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764325
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl-(2-hydroxyethyl)azanium
CID 2101833
(3S,5R)-3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one
CID 51980926
3-cyclopropyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 60529304
1-[2-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112784359
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2603013
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 17419411
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 132891259
[3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]oxetan-3-yl]methanol
CID 111975896
1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884781
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 47096178

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione (CID 134021319) is 1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione is C=CCn1c(SCCN2C(=O)CCC2=O)nnc1C1CC1.
What is the InChIKey of 1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is WVJYLXWJFQPUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-2-7-18-13(10-3-4-10)15-16-14(18)21-9-8-17-11(19)5-6-12(17)20/h2,10H,1,3-9H2.
What are the key properties of 1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione?
1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 306.39 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 134021319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).