4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide

C26H25N5O3S — CID 5079216

IUPAC4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H25N5O3S/c1-18-8-12-20(13-9-18)28-24(32)17-35-26-30-29-23(31(26)21-6-4-3-5-7-21)16-27-25(33)19-10-14-22(34-2)15-11-19/h3-15H,16-17H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyGAPSINIUQZGLPA-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.25
Rot. Bonds9

About 4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide

4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 5079216) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID5079216
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H25N5O3S/c1-18-8-12-20(13-9-18)28-24(32)17-35-26-30-29-23(31(26)21-6-4-3-5-7-21)16-27-25(33)19-10-14-22(34-2)15-11-19/h3-15H,16-17H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyGAPSINIUQZGLPA-UHFFFAOYSA-N
XLogP4.25
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 5079216) is 4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is GAPSINIUQZGLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-18-8-12-20(13-9-18)28-24(32)17-35-26-30-29-23(31(26)21-6-4-3-5-7-21)16-27-25(33)19-10-14-22(34-2)15-11-19/h3-15H,16-17H2,1-2H3,(H,27,33)(H,28,32).
What are the key properties of 4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?
4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 487.59 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 5079216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).