4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide

C26H27N5O3S — CID 24558568

IUPAC4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CSc3nnc(COc4c(C)cccc4C)n3N)cc2)cc1
InChIInChI=1S/C26H27N5O3S/c1-17-5-4-6-18(2)24(17)34-15-23-29-30-26(31(23)27)35-16-19-7-9-20(10-8-19)25(32)28-21-11-13-22(33-3)14-12-21/h4-14H,15-16,27H2,1-3H3,(H,28,32)
InChIKeyWICDHTRKVIJWBV-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.74
Rot. Bonds9

About 4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide

4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide (PubChem CID 24558568) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
PubChem CID24558568
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CSc3nnc(COc4c(C)cccc4C)n3N)cc2)cc1
InChIInChI=1S/C26H27N5O3S/c1-17-5-4-6-18(2)24(17)34-15-23-29-30-26(31(23)27)35-16-19-7-9-20(10-8-19)25(32)28-21-11-13-22(33-3)14-12-21/h4-14H,15-16,27H2,1-3H3,(H,28,32)
InChIKeyWICDHTRKVIJWBV-UHFFFAOYSA-N
XLogP4.74
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-amino-5-[(2,6-dimethylphenoxy)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-(4-methoxyphenyl)benzamide
CID 24578014
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 8614721
4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 24578015
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
N-(4-methoxyphenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 25309325
2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126210862
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 46658492
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 18873904
N-(4-methoxyphenyl)-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810434
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8614775
N-(4-methoxyphenyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
CID 1269728

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide (CID 24558568) is 4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(CSc3nnc(COc4c(C)cccc4C)n3N)cc2)cc1.
What is the InChIKey of 4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The InChIKey is WICDHTRKVIJWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-17-5-4-6-18(2)24(17)34-15-23-29-30-26(31(23)27)35-16-19-7-9-20(10-8-19)25(32)28-21-11-13-22(33-3)14-12-21/h4-14H,15-16,27H2,1-3H3,(H,28,32).
What are the key properties of 4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 489.60 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 24558568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).