N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H23N5OS — CID 7566456

IUPACN-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2-n2cccc2)cc1
InChIInChI=1S/C23H23N5OS/c1-16-9-11-19(12-10-16)22-25-26-23(28(22)27-13-4-5-14-27)30-15-20(29)24-21-17(2)7-6-8-18(21)3/h4-14H,15H2,1-3H3,(H,24,29)
InChIKeyZKNLPQUFSQUQAG-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.71
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7566456) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7566456
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC NameN-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2-n2cccc2)cc1
InChIInChI=1S/C23H23N5OS/c1-16-9-11-19(12-10-16)22-25-26-23(28(22)27-13-4-5-14-27)30-15-20(29)24-21-17(2)7-6-8-18(21)3/h4-14H,15H2,1-3H3,(H,24,29)
InChIKeyZKNLPQUFSQUQAG-UHFFFAOYSA-N
XLogP4.71
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7579906
N-(2-ethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7566660
N-cycloheptyl-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7566491
2-[[5-(4-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7267693
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1015135
N-(4-methylphenyl)-2-[[4-pyrrol-1-yl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 155557856
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 126104943
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 19641892
N-methyl-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 7566487
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3721436
methyl 2-[[2-[[5-(4-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 18573869
2-[[5-(4-chlorophenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 18573906

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7566456) is N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)n2-n2cccc2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZKNLPQUFSQUQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-16-9-11-19(12-10-16)22-25-26-23(28(22)27-13-4-5-14-27)30-15-20(29)24-21-17(2)7-6-8-18(21)3/h4-14H,15H2,1-3H3,(H,24,29).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 417.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7566456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).