N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H26N4O2S — CID 1374411

IUPACN-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2CCc2ccccc2)cc1C
InChIInChI=1S/C26H26N4O2S/c1-18-12-13-21(16-19(18)2)27-24(32)17-33-26-29-28-25(22-10-6-7-11-23(22)31)30(26)15-14-20-8-4-3-5-9-20/h3-13,16,31H,14-15,17H2,1-2H3,(H,27,32)
InChIKeyLLTCCIVEARVFBR-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.24
Rot. Bonds8

About N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1374411) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1374411
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2CCc2ccccc2)cc1C
InChIInChI=1S/C26H26N4O2S/c1-18-12-13-21(16-19(18)2)27-24(32)17-33-26-29-28-25(22-10-6-7-11-23(22)31)30(26)15-14-20-8-4-3-5-9-20/h3-13,16,31H,14-15,17H2,1-2H3,(H,27,32)
InChIKeyLLTCCIVEARVFBR-UHFFFAOYSA-N
XLogP5.24
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

3-[[2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1374405
N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155917
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021135
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29155995
N-(4-chloro-3-methylphenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058411
N-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 996620
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 137058481
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 1307779
3-[[2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 137058482
2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3571464
N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 647016
N-(3-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213724

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1374411) is N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2CCc2ccccc2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LLTCCIVEARVFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18-12-13-21(16-19(18)2)27-24(32)17-33-26-29-28-25(22-10-6-7-11-23(22)31)30(26)15-14-20-8-4-3-5-9-20/h3-13,16,31H,14-15,17H2,1-2H3,(H,27,32).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 458.59 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1374411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).