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

C18H23N5O2S — CID 35949916

IUPAC2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
SMILESCC(C)(C)c1nnc(SCCCCN2C(=O)c3ccccc3C2=O)n1N
InChIInChI=1S/C18H23N5O2S/c1-18(2,3)16-20-21-17(23(16)19)26-11-7-6-10-22-14(24)12-8-4-5-9-13(12)15(22)25/h4-5,8-9H,6-7,10-11,19H2,1-3H3
InChIKeyWZSSMNGEIADMKI-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.46
Rot. Bonds6

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

2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione (PubChem CID 35949916) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
PubChem CID35949916
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
SMILESCC(C)(C)c1nnc(SCCCCN2C(=O)c3ccccc3C2=O)n1N
InChIInChI=1S/C18H23N5O2S/c1-18(2,3)16-20-21-17(23(16)19)26-11-7-6-10-22-14(24)12-8-4-5-9-13(12)15(22)25/h4-5,8-9H,6-7,10-11,19H2,1-3H3
InChIKeyWZSSMNGEIADMKI-UHFFFAOYSA-N
XLogP2.46
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 30069982
2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione
CID 43028508
5-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 110922475
2-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
CID 8894336
2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 112781971
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-[4-[1-(4-butylphenyl)tetrazol-5-yl]sulfanylbutyl]isoindole-1,3-dione
CID 16535844
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 7876428
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 35975955
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7995267
2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
CID 7732303

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione (CID 35949916) is 2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione is CC(C)(C)c1nnc(SCCCCN2C(=O)c3ccccc3C2=O)n1N.
What is the InChIKey of 2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The InChIKey is WZSSMNGEIADMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-18(2,3)16-20-21-17(23(16)19)26-11-7-6-10-22-14(24)12-8-4-5-9-13(12)15(22)25/h4-5,8-9H,6-7,10-11,19H2,1-3H3.
What are the key properties of 2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione has a molecular weight of 373.48 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 35949916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).