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

C23H26N4OS — CID 55518512

IUPACN-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CSc1n[nH]c(/C=C/c2ccccc2)n1
InChIInChI=1S/C23H26N4OS/c1-3-15-27(16-20-11-9-18(2)10-12-20)22(28)17-29-23-24-21(25-26-23)14-13-19-7-5-4-6-8-19/h4-14H,3,15-17H2,1-2H3,(H,24,25,26)/b14-13+
InChIKeyPOQXEEQLOVQHSM-BUHFOSPRSA-N
MW406.56 g/mol
LogP4.81
Rot. Bonds9

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

N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide (PubChem CID 55518512) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
PubChem CID55518512
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC NameN-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CSc1n[nH]c(/C=C/c2ccccc2)n1
InChIInChI=1S/C23H26N4OS/c1-3-15-27(16-20-11-9-18(2)10-12-20)22(28)17-29-23-24-21(25-26-23)14-13-19-7-5-4-6-8-19/h4-14H,3,15-17H2,1-2H3,(H,24,25,26)/b14-13+
InChIKeyPOQXEEQLOVQHSM-BUHFOSPRSA-N
XLogP4.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-[[5-(2-phenylethenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 91941280
N,N-bis(2-methylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518002
N-ethyl-N-(2-methylphenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518599
N-[(4-methylphenyl)methyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propylacetamide
CID 78798952
N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18134301
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide
CID 8010924
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 112815720
N-(2-methyl-1-phenylpropyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55518681
3-(2-ethoxyethylsulfanyl)-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
CID 60561783
(2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26288000
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-[(E)-2-thiophen-2-ylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24607960
N-ethyl-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 46987131

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide (CID 55518512) is N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide is CCCN(Cc1ccc(C)cc1)C(=O)CSc1n[nH]c(/C=C/c2ccccc2)n1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
The InChIKey is POQXEEQLOVQHSM-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-3-15-27(16-20-11-9-18(2)10-12-20)22(28)17-29-23-24-21(25-26-23)14-13-19-7-5-4-6-8-19/h4-14H,3,15-17H2,1-2H3,(H,24,25,26)/b14-13+.
What are the key properties of N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide?
N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide has a molecular weight of 406.56 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 55518512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).