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

C25H21N5O3S — CID 146414360

IUPAC2-[[5-[3-(methoxyamino)-5-(2-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCONc1cc(-c2ccc3[nH]c(-c4ccccc4)cc3c2)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C25H21N5O3S/c1-33-30-20-11-17(10-19(12-20)24-27-25(29-28-24)34-14-23(31)32)16-7-8-21-18(9-16)13-22(26-21)15-5-3-2-4-6-15/h2-13,26,30H,14H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyHYIFNLASRKMPNZ-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.44
Rot. Bonds8

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

2-[[5-[3-(methoxyamino)-5-(2-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 146414360) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[[5-[3-(methoxyamino)-5-(2-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(methoxyamino)-5-(2-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID146414360
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name2-[[5-[3-(methoxyamino)-5-(2-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCONc1cc(-c2ccc3[nH]c(-c4ccccc4)cc3c2)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C25H21N5O3S/c1-33-30-20-11-17(10-19(12-20)24-27-25(29-28-24)34-14-23(31)32)16-7-8-21-18(9-16)13-22(26-21)15-5-3-2-4-6-15/h2-13,26,30H,14H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyHYIFNLASRKMPNZ-UHFFFAOYSA-N
XLogP5.44
TPSA115.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(methoxyamino)-5-(2-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(methoxyamino)-5-(2-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 146414360) is 2-[[5-[3-(methoxyamino)-5-(2-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-(methoxyamino)-5-(2-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(methoxyamino)-5-(2-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CONc1cc(-c2ccc3[nH]c(-c4ccccc4)cc3c2)cc(-c2nc(SCC(=O)O)n[nH]2)c1.
What is the InChIKey of 2-[[5-[3-(methoxyamino)-5-(2-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HYIFNLASRKMPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-33-30-20-11-17(10-19(12-20)24-27-25(29-28-24)34-14-23(31)32)16-7-8-21-18(9-16)13-22(26-21)15-5-3-2-4-6-15/h2-13,26,30H,14H2,1H3,(H,31,32)(H,27,28,29).
What are the key properties of 2-[[5-[3-(methoxyamino)-5-(2-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(methoxyamino)-5-(2-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 471.54 g/mol, XLogP of 5.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(methoxyamino)-5-(2-phenyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 146414360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).