2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C25H26N6O10S2 — CID 138524976

IUPAC2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(OC)c(-c2nc(SCC(=O)O)n[nH]2)cc1OCCOc1cc(O)cc(OC)c1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C25H26N6O10S2/c1-37-14-9-15(38-2)16(8-13(14)22-26-24(30-28-22)42-10-19(33)34)40-4-5-41-18-7-12(32)6-17(39-3)21(18)23-27-25(31-29-23)43-11-20(35)36/h6-9,32H,4-5,10-11H2,1-3H3,(H,33,34)(H,35,36)(H,26,28,30)(H,27,29,31)
InChIKeyKHXJPVWIGKYYBE-UHFFFAOYSA-N
MW634.65 g/mol
LogP2.80
Rot. Bonds16

About 2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 138524976) has the molecular formula C25H26N6O10S2 and a molecular weight of 634.65 g/mol. Its IUPAC name is 2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID138524976
Molecular FormulaC25H26N6O10S2
Molecular Weight634.65 g/mol
Exact Mass634.12
IUPAC Name2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(OC)c(-c2nc(SCC(=O)O)n[nH]2)cc1OCCOc1cc(O)cc(OC)c1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C25H26N6O10S2/c1-37-14-9-15(38-2)16(8-13(14)22-26-24(30-28-22)42-10-19(33)34)40-4-5-41-18-7-12(32)6-17(39-3)21(18)23-27-25(31-29-23)43-11-20(35)36/h6-9,32H,4-5,10-11H2,1-3H3,(H,33,34)(H,35,36)(H,26,28,30)(H,27,29,31)
InChIKeyKHXJPVWIGKYYBE-UHFFFAOYSA-N
XLogP2.80
TPSA224.12 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.65
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 138524976) is 2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cc(OC)c(-c2nc(SCC(=O)O)n[nH]2)cc1OCCOc1cc(O)cc(OC)c1-c1nc(SCC(=O)O)n[nH]1.
What is the InChIKey of 2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KHXJPVWIGKYYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O10S2/c1-37-14-9-15(38-2)16(8-13(14)22-26-24(30-28-22)42-10-19(33)34)40-4-5-41-18-7-12(32)6-17(39-3)21(18)23-27-25(31-29-23)43-11-20(35)36/h6-9,32H,4-5,10-11H2,1-3H3,(H,33,34)(H,35,36)(H,26,28,30)(H,27,29,31).
What are the key properties of 2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 634.65 g/mol, XLogP of 2.80, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[2-[2-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-hydroxy-3-methoxyphenoxy]ethoxy]-2,4-dimethoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 138524976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).