3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide

C26H25N5O3S — CID 31490570

IUPAC3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCOc1cccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)N(C)C)c3)n2-c2ccccc2)c1
InChIInChI=1S/C26H25N5O3S/c1-30(2)25(33)19-10-7-11-20(15-19)27-23(32)17-35-26-29-28-24(18-9-8-14-22(16-18)34-3)31(26)21-12-5-4-6-13-21/h4-16H,17H2,1-3H3,(H,27,32)
InChIKeyVSFNJADQPSXSMG-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.38
Rot. Bonds8

About 3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide

3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide (PubChem CID 31490570) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
PubChem CID31490570
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
SMILESCOc1cccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)N(C)C)c3)n2-c2ccccc2)c1
InChIInChI=1S/C26H25N5O3S/c1-30(2)25(33)19-10-7-11-20(15-19)27-23(32)17-35-26-29-28-24(18-9-8-14-22(16-18)34-3)31(26)21-12-5-4-6-13-21/h4-16H,17H2,1-3H3,(H,27,32)
InChIKeyVSFNJADQPSXSMG-UHFFFAOYSA-N
XLogP4.38
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide with MolForge

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Related Compounds

2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 30662921
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2039501
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2546392
2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1221537
N-(3-acetylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500681
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4254442
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 4563303
N-(cyclohexylmethyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782944
N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3279104
N-(2,6-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4261104
3-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
CID 35042935

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide (CID 31490570) is 3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide is COc1cccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)N(C)C)c3)n2-c2ccccc2)c1.
What is the InChIKey of 3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is VSFNJADQPSXSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-30(2)25(33)19-10-7-11-20(15-19)27-23(32)17-35-26-29-28-24(18-9-8-14-22(16-18)34-3)31(26)21-12-5-4-6-13-21/h4-16H,17H2,1-3H3,(H,27,32).
What are the key properties of 3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide?
3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 487.59 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 31490570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).