N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

C23H26N4O2S — CID 78819700

IUPACN-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCn1c(SCCCC(=O)Nc2ccccc2C(C)=O)nnc1-c1cccc(C)c1
InChIInChI=1S/C23H26N4O2S/c1-4-27-22(18-10-7-9-16(2)15-18)25-26-23(27)30-14-8-13-21(29)24-20-12-6-5-11-19(20)17(3)28/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,24,29)
InChIKeyTUUZUFWPEWFFNC-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.99
Rot. Bonds9

About N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 78819700) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID78819700
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCn1c(SCCCC(=O)Nc2ccccc2C(C)=O)nnc1-c1cccc(C)c1
InChIInChI=1S/C23H26N4O2S/c1-4-27-22(18-10-7-9-16(2)15-18)25-26-23(27)30-14-8-13-21(29)24-20-12-6-5-11-19(20)17(3)28/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,24,29)
InChIKeyTUUZUFWPEWFFNC-UHFFFAOYSA-N
XLogP4.99
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetylphenyl)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55420195
2-[[2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19728511
N-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78840215
N-(2-acetylphenyl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55421220
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide
CID 42730710
2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 112781971
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 8708498
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 9489055
N-(2,5-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1130283
2-[[5-(3-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 92645362
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040423

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 78819700) is N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is CCn1c(SCCCC(=O)Nc2ccccc2C(C)=O)nnc1-c1cccc(C)c1.
What is the InChIKey of N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is TUUZUFWPEWFFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-4-27-22(18-10-7-9-16(2)15-18)25-26-23(27)30-14-8-13-21(29)24-20-12-6-5-11-19(20)17(3)28/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,24,29).
What are the key properties of N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 422.55 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 78819700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).