N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H22N4OS — CID 55518599

IUPACN-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1n[nH]c(/C=C/c2ccccc2)n1)c1ccccc1C
InChIInChI=1S/C21H22N4OS/c1-3-25(18-12-8-7-9-16(18)2)20(26)15-27-21-22-19(23-24-21)14-13-17-10-5-4-6-11-17/h4-14H,3,15H2,1-2H3,(H,22,23,24)/b14-13+
InChIKeyQSXYFZKRYFYQIJ-BUHFOSPRSA-N
MW378.50 g/mol
LogP4.43
Rot. Bonds7

About N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55518599) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55518599
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC NameN-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1n[nH]c(/C=C/c2ccccc2)n1)c1ccccc1C
InChIInChI=1S/C21H22N4OS/c1-3-25(18-12-8-7-9-16(18)2)20(26)15-27-21-22-19(23-24-21)14-13-17-10-5-4-6-11-17/h4-14H,3,15H2,1-2H3,(H,22,23,24)/b14-13+
InChIKeyQSXYFZKRYFYQIJ-BUHFOSPRSA-N
XLogP4.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55518599) is N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(C(=O)CSc1n[nH]c(/C=C/c2ccccc2)n1)c1ccccc1C.
What is the InChIKey of N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QSXYFZKRYFYQIJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-3-25(18-12-8-7-9-16(18)2)20(26)15-27-21-22-19(23-24-21)14-13-17-10-5-4-6-11-17/h4-14H,3,15H2,1-2H3,(H,22,23,24)/b14-13+.
What are the key properties of N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 378.50 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55518599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).