2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione

C18H17N5O3S — CID 43028508

IUPAC2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione
SMILESCc1occc1-c1nnc(SCCCN2C(=O)c3ccccc3C2=O)n1N
InChIInChI=1S/C18H17N5O3S/c1-11-12(7-9-26-11)15-20-21-18(23(15)19)27-10-4-8-22-16(24)13-5-2-3-6-14(13)17(22)25/h2-3,5-7,9H,4,8,10,19H2,1H3
InChIKeyVOYGNKKCMQXHSL-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.34
Rot. Bonds6

About 2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione

2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione (PubChem CID 43028508) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione
PubChem CID43028508
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione
SMILESCc1occc1-c1nnc(SCCCN2C(=O)c3ccccc3C2=O)n1N
InChIInChI=1S/C18H17N5O3S/c1-11-12(7-9-26-11)15-20-21-18(23(15)19)27-10-4-8-22-16(24)13-5-2-3-6-14(13)17(22)25/h2-3,5-7,9H,4,8,10,19H2,1H3
InChIKeyVOYGNKKCMQXHSL-UHFFFAOYSA-N
XLogP2.34
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35360844
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 24675003
3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 71895382
2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
CID 35949916
3-(2-methylfuran-3-yl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861750
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 24596592
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 31431553
2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 30069982
3-(2-methylfuran-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 51141220
1-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35361840
3-(2-methylfuran-3-yl)-5-[(2S)-4-phenylsulfanylbutan-2-yl]sulfanyl-1,2,4-triazol-4-amine
CID 97002332
3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55998020

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione (CID 43028508) is 2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione is Cc1occc1-c1nnc(SCCCN2C(=O)c3ccccc3C2=O)n1N.
What is the InChIKey of 2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione?
The InChIKey is VOYGNKKCMQXHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-11-12(7-9-26-11)15-20-21-18(23(15)19)27-10-4-8-22-16(24)13-5-2-3-6-14(13)17(22)25/h2-3,5-7,9H,4,8,10,19H2,1H3.
What are the key properties of 2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione?
2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione has a molecular weight of 383.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 43028508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).