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

C18H10Cl2N4O3S — CID 169452355

IUPAC5-chloro-1-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione
SMILESO=C1C(=O)N(C(=O)CSc2n[nH]c(-c3ccccc3Cl)n2)c2ccc(Cl)cc21
InChIInChI=1S/C18H10Cl2N4O3S/c19-9-5-6-13-11(7-9)15(26)17(27)24(13)14(25)8-28-18-21-16(22-23-18)10-3-1-2-4-12(10)20/h1-7H,8H2,(H,21,22,23)
InChIKeyBLQBTHYDZLKRAW-UHFFFAOYSA-N
MW433.28 g/mol
LogP3.63
Rot. Bonds4

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

5-chloro-1-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione (PubChem CID 169452355) has the molecular formula C18H10Cl2N4O3S and a molecular weight of 433.28 g/mol. Its IUPAC name is 5-chloro-1-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione.

Molecular Properties

Compound Name5-chloro-1-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione
PubChem CID169452355
Molecular FormulaC18H10Cl2N4O3S
Molecular Weight433.28 g/mol
Exact Mass431.99
IUPAC Name5-chloro-1-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione
SMILESO=C1C(=O)N(C(=O)CSc2n[nH]c(-c3ccccc3Cl)n2)c2ccc(Cl)cc21
InChIInChI=1S/C18H10Cl2N4O3S/c19-9-5-6-13-11(7-9)15(26)17(27)24(13)14(25)8-28-18-21-16(22-23-18)10-3-1-2-4-12(10)20/h1-7H,8H2,(H,21,22,23)
InChIKeyBLQBTHYDZLKRAW-UHFFFAOYSA-N
XLogP3.63
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.63
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 5-chloro-1-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione?
The IUPAC name of 5-chloro-1-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione (CID 169452355) is 5-chloro-1-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione.
What is the SMILES notation for 5-chloro-1-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione?
The canonical SMILES for 5-chloro-1-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione is O=C1C(=O)N(C(=O)CSc2n[nH]c(-c3ccccc3Cl)n2)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-1-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione?
The InChIKey is BLQBTHYDZLKRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2N4O3S/c19-9-5-6-13-11(7-9)15(26)17(27)24(13)14(25)8-28-18-21-16(22-23-18)10-3-1-2-4-12(10)20/h1-7H,8H2,(H,21,22,23).
What are the key properties of 5-chloro-1-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione?
5-chloro-1-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione has a molecular weight of 433.28 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indole-2,3-dione is sourced from PubChem (CID 169452355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).