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

C18H16Cl2N4OS — CID 7538483

IUPACN-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)Nc3cccc(Cl)c3Cl)n[nH]2)cc1
InChIInChI=1S/C18H16Cl2N4OS/c1-2-11-6-8-12(9-7-11)17-22-18(24-23-17)26-10-15(25)21-14-5-3-4-13(19)16(14)20/h3-9H,2,10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyTYQKHUKOXWDTFI-UHFFFAOYSA-N
MW407.33 g/mol
LogP5.07
Rot. Bonds6

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

N-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7538483) has the molecular formula C18H16Cl2N4OS and a molecular weight of 407.33 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7538483
Molecular FormulaC18H16Cl2N4OS
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)Nc3cccc(Cl)c3Cl)n[nH]2)cc1
InChIInChI=1S/C18H16Cl2N4OS/c1-2-11-6-8-12(9-7-11)17-22-18(24-23-17)26-10-15(25)21-14-5-3-4-13(19)16(14)20/h3-9H,2,10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyTYQKHUKOXWDTFI-UHFFFAOYSA-N
XLogP5.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.33
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7538483) is N-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-c2nc(SCC(=O)Nc3cccc(Cl)c3Cl)n[nH]2)cc1.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is TYQKHUKOXWDTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4OS/c1-2-11-6-8-12(9-7-11)17-22-18(24-23-17)26-10-15(25)21-14-5-3-4-13(19)16(14)20/h3-9H,2,10H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of N-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 407.33 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7538483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).