2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C24H20N4O4S — CID 1156481

IUPAC2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-n2c(SCC(=O)O)nnc2-c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C24H20N4O4S/c1-32-20-13-11-19(12-14-20)28-22(26-27-24(28)33-15-21(29)30)16-7-9-18(10-8-16)25-23(31)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,25,31)(H,29,30)
InChIKeyFPPFZYHYHQWZEL-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.37
Rot. Bonds8

About 2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 1156481) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID1156481
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Name2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-n2c(SCC(=O)O)nnc2-c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C24H20N4O4S/c1-32-20-13-11-19(12-14-20)28-22(26-27-24(28)33-15-21(29)30)16-7-9-18(10-8-16)25-23(31)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,25,31)(H,29,30)
InChIKeyFPPFZYHYHQWZEL-UHFFFAOYSA-N
XLogP4.37
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 1156481) is 2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccc(-n2c(SCC(=O)O)nnc2-c2ccc(NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FPPFZYHYHQWZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-32-20-13-11-19(12-14-20)28-22(26-27-24(28)33-15-21(29)30)16-7-9-18(10-8-16)25-23(31)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,25,31)(H,29,30).
What are the key properties of 2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 460.52 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-benzamidophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1156481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).