2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C19H18N4O4S — CID 660264

IUPAC2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)O)n2C)cc1
InChIInChI=1S/C19H18N4O4S/c1-23-17(21-22-19(23)28-11-16(24)25)12-7-9-13(10-8-12)20-18(26)14-5-3-4-6-15(14)27-2/h3-10H,11H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyRXZSZCZZJMVJDB-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.92
Rot. Bonds7

About 2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 660264) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID660264
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)O)n2C)cc1
InChIInChI=1S/C19H18N4O4S/c1-23-17(21-22-19(23)28-11-16(24)25)12-7-9-13(10-8-12)20-18(26)14-5-3-4-6-15(14)27-2/h3-10H,11H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyRXZSZCZZJMVJDB-UHFFFAOYSA-N
XLogP2.92
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 660264) is 2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)O)n2C)cc1.
What is the InChIKey of 2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RXZSZCZZJMVJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-23-17(21-22-19(23)28-11-16(24)25)12-7-9-13(10-8-12)20-18(26)14-5-3-4-6-15(14)27-2/h3-10H,11H2,1-2H3,(H,20,26)(H,24,25).
What are the key properties of 2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 398.44 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[(2-methoxybenzoyl)amino]phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 660264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).