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

C21H24N4OS — CID 3848764

IUPACN-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C)c2C)c(C)c1
InChIInChI=1S/C21H24N4OS/c1-13-9-10-19(15(3)11-13)25-17(5)23-24-21(25)27-12-20(26)22-18-8-6-7-14(2)16(18)4/h6-11H,12H2,1-5H3,(H,22,26)
InChIKeyTXAAOWIRARHHMT-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.54
Rot. Bonds5

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

N-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3848764) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3848764
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC NameN-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C)c2C)c(C)c1
InChIInChI=1S/C21H24N4OS/c1-13-9-10-19(15(3)11-13)25-17(5)23-24-21(25)27-12-20(26)22-18-8-6-7-14(2)16(18)4/h6-11H,12H2,1-5H3,(H,22,26)
InChIKeyTXAAOWIRARHHMT-UHFFFAOYSA-N
XLogP4.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3848764) is N-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C)c2C)c(C)c1.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TXAAOWIRARHHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-13-9-10-19(15(3)11-13)25-17(5)23-24-21(25)27-12-20(26)22-18-8-6-7-14(2)16(18)4/h6-11H,12H2,1-5H3,(H,22,26).
What are the key properties of N-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 380.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3848764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).