2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C24H17N5O4S — CID 118478209

IUPAC2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(-c3ccc4[nH]cc(-c5ccccc5)c4c3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C24H17N5O4S/c30-22(31)13-34-24-26-23(27-28-24)17-8-16(9-18(10-17)29(32)33)15-6-7-21-19(11-15)20(12-25-21)14-4-2-1-3-5-14/h1-12,25H,13H2,(H,30,31)(H,26,27,28)
InChIKeyPNXXFJKFXNMTJD-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.37
Rot. Bonds7

About 2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 118478209) has the molecular formula C24H17N5O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID118478209
Molecular FormulaC24H17N5O4S
Molecular Weight471.50 g/mol
Exact Mass471.10
IUPAC Name2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cc(-c3ccc4[nH]cc(-c5ccccc5)c4c3)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C24H17N5O4S/c30-22(31)13-34-24-26-23(27-28-24)17-8-16(9-18(10-17)29(32)33)15-6-7-21-19(11-15)20(12-25-21)14-4-2-1-3-5-14/h1-12,25H,13H2,(H,30,31)(H,26,27,28)
InChIKeyPNXXFJKFXNMTJD-UHFFFAOYSA-N
XLogP5.37
TPSA137.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 118478209) is 2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2cc(-c3ccc4[nH]cc(-c5ccccc5)c4c3)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PNXXFJKFXNMTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O4S/c30-22(31)13-34-24-26-23(27-28-24)17-8-16(9-18(10-17)29(32)33)15-6-7-21-19(11-15)20(12-25-21)14-4-2-1-3-5-14/h1-12,25H,13H2,(H,30,31)(H,26,27,28).
What are the key properties of 2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 471.50 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-nitro-5-(3-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 118478209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).