4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide

C25H25N5O4S — CID 24578014

IUPAC4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CSc3nnc(COc4cccc(OC)c4)n3N)cc2)cc1
InChIInChI=1S/C25H25N5O4S/c1-32-20-12-10-19(11-13-20)27-24(31)18-8-6-17(7-9-18)16-35-25-29-28-23(30(25)26)15-34-22-5-3-4-21(14-22)33-2/h3-14H,15-16,26H2,1-2H3,(H,27,31)
InChIKeySOFWJKPXPRQSHB-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.13
Rot. Bonds10

About 4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide

4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide (PubChem CID 24578014) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
PubChem CID24578014
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CSc3nnc(COc4cccc(OC)c4)n3N)cc2)cc1
InChIInChI=1S/C25H25N5O4S/c1-32-20-12-10-19(11-13-20)27-24(31)18-8-6-17(7-9-18)16-35-25-29-28-23(30(25)26)15-34-22-5-3-4-21(14-22)33-2/h3-14H,15-16,26H2,1-2H3,(H,27,31)
InChIKeySOFWJKPXPRQSHB-UHFFFAOYSA-N
XLogP4.13
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide with MolForge

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Related Compounds

4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 24578015
4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 24558568
4-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 24578043
4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 16575563
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 16560966
N-(4-methoxyphenyl)-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810434
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 8595759
2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126210862
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 8614721
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 46658492
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
CID 55422700
N-(4-methoxyphenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 25309325

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide (CID 24578014) is 4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(CSc3nnc(COc4cccc(OC)c4)n3N)cc2)cc1.
What is the InChIKey of 4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The InChIKey is SOFWJKPXPRQSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-32-20-12-10-19(11-13-20)27-24(31)18-8-6-17(7-9-18)16-35-25-29-28-23(30(25)26)15-34-22-5-3-4-21(14-22)33-2/h3-14H,15-16,26H2,1-2H3,(H,27,31).
What are the key properties of 4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 491.57 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 24578014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).