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

C18H16Cl2N4OS — CID 3140957

IUPACN-(2,5-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C18H16Cl2N4OS/c1-11-3-6-14(7-4-11)24-12(2)22-23-18(24)26-10-17(25)21-16-9-13(19)5-8-15(16)20/h3-9H,10H2,1-2H3,(H,21,25)
InChIKeyYONBNLDRKRCDQN-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.92
Rot. Bonds5

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

N-(2,5-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3140957) has the molecular formula C18H16Cl2N4OS and a molecular weight of 407.33 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3140957
Molecular FormulaC18H16Cl2N4OS
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-(2,5-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C18H16Cl2N4OS/c1-11-3-6-14(7-4-11)24-12(2)22-23-18(24)26-10-17(25)21-16-9-13(19)5-8-15(16)20/h3-9H,10H2,1-2H3,(H,21,25)
InChIKeyYONBNLDRKRCDQN-UHFFFAOYSA-N
XLogP4.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3140957) is N-(2,5-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YONBNLDRKRCDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4OS/c1-11-3-6-14(7-4-11)24-12(2)22-23-18(24)26-10-17(25)21-16-9-13(19)5-8-15(16)20/h3-9H,10H2,1-2H3,(H,21,25).
What are the key properties of N-(2,5-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,5-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 407.33 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3140957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).