1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione

C18H11ClN4O3S — CID 169452338

IUPAC1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione
SMILESO=C1C(=O)N(C(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)c2ccccc21
InChIInChI=1S/C18H11ClN4O3S/c19-11-7-5-10(6-8-11)16-20-18(22-21-16)27-9-14(24)23-13-4-2-1-3-12(13)15(25)17(23)26/h1-8H,9H2,(H,20,21,22)
InChIKeyLTJVBQPKHRDHSE-UHFFFAOYSA-N
MW398.83 g/mol
LogP2.97
Rot. Bonds4

About 1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione

1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione (PubChem CID 169452338) has the molecular formula C18H11ClN4O3S and a molecular weight of 398.83 g/mol. Its IUPAC name is 1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione
PubChem CID169452338
Molecular FormulaC18H11ClN4O3S
Molecular Weight398.83 g/mol
Exact Mass398.02
IUPAC Name1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione
SMILESO=C1C(=O)N(C(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)c2ccccc21
InChIInChI=1S/C18H11ClN4O3S/c19-11-7-5-10(6-8-11)16-20-18(22-21-16)27-9-14(24)23-13-4-2-1-3-12(13)15(25)17(23)26/h1-8H,9H2,(H,20,21,22)
InChIKeyLTJVBQPKHRDHSE-UHFFFAOYSA-N
XLogP2.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione?
The IUPAC name of 1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione (CID 169452338) is 1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione.
What is the SMILES notation for 1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione?
The canonical SMILES for 1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione is O=C1C(=O)N(C(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)c2ccccc21.
What is the InChIKey of 1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione?
The InChIKey is LTJVBQPKHRDHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O3S/c19-11-7-5-10(6-8-11)16-20-18(22-21-16)27-9-14(24)23-13-4-2-1-3-12(13)15(25)17(23)26/h1-8H,9H2,(H,20,21,22).
What are the key properties of 1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione?
1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione has a molecular weight of 398.83 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione is sourced from PubChem (CID 169452338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).