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

C14H15N5O2S — CID 7732303

IUPAC2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
SMILESNc1nc(SCCCCN2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C14H15N5O2S/c15-13-16-14(18-17-13)22-8-4-3-7-19-11(20)9-5-1-2-6-10(9)12(19)21/h1-2,5-6H,3-4,7-8H2,(H3,15,16,17,18)
InChIKeyWLHYTOIJSWGPRM-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.56
Rot. Bonds6

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

2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione (PubChem CID 7732303) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
PubChem CID7732303
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
SMILESNc1nc(SCCCCN2C(=O)c3ccccc3C2=O)n[nH]1
InChIInChI=1S/C14H15N5O2S/c15-13-16-14(18-17-13)22-8-4-3-7-19-11(20)9-5-1-2-6-10(9)12(19)21/h1-2,5-6H,3-4,7-8H2,(H3,15,16,17,18)
InChIKeyWLHYTOIJSWGPRM-UHFFFAOYSA-N
XLogP1.56
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione (CID 7732303) is 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione is Nc1nc(SCCCCN2C(=O)c3ccccc3C2=O)n[nH]1.
What is the InChIKey of 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The InChIKey is WLHYTOIJSWGPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c15-13-16-14(18-17-13)22-8-4-3-7-19-11(20)9-5-1-2-6-10(9)12(19)21/h1-2,5-6H,3-4,7-8H2,(H3,15,16,17,18).
What are the key properties of 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione has a molecular weight of 317.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 7732303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).