2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione

C16H16N4O2S — CID 17446894

IUPAC2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1C1CC1
InChIInChI=1S/C16H16N4O2S/c1-2-19-13(10-7-8-10)17-18-16(19)23-9-20-14(21)11-5-3-4-6-12(11)15(20)22/h3-6,10H,2,7-9H2,1H3
InChIKeyCNYCRARICXEJJI-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.52
Rot. Bonds5

About 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 17446894) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID17446894
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1C1CC1
InChIInChI=1S/C16H16N4O2S/c1-2-19-13(10-7-8-10)17-18-16(19)23-9-20-14(21)11-5-3-4-6-12(11)15(20)22/h3-6,10H,2,7-9H2,1H3
InChIKeyCNYCRARICXEJJI-UHFFFAOYSA-N
XLogP2.52
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8724199
N-(2-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723769
1-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
CID 162038754
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 9451251
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8723737
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8631640
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 855130
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-iodophenyl)ethanone
CID 8724208
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 17450614
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 855135
3-(2-bromoprop-2-enylsulfanyl)-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 52727937
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7995267

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione (CID 17446894) is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione is CCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is CNYCRARICXEJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-2-19-13(10-7-8-10)17-18-16(19)23-9-20-14(21)11-5-3-4-6-12(11)15(20)22/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 328.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 17446894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).