N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H25FN4O3S — CID 1039844

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C26H25FN4O3S/c1-33-22-12-11-18(15-23(22)34-2)13-14-28-24(32)17-35-26-30-29-25(19-7-6-8-20(27)16-19)31(26)21-9-4-3-5-10-21/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,32)
InChIKeyCHONZSZOGUMNCG-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.54
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1039844) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1039844
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)cc1OC
InChIInChI=1S/C26H25FN4O3S/c1-33-22-12-11-18(15-23(22)34-2)13-14-28-24(32)17-35-26-30-29-25(19-7-6-8-20(27)16-19)31(26)21-9-4-3-5-10-21/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,32)
InChIKeyCHONZSZOGUMNCG-UHFFFAOYSA-N
XLogP4.54
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 41219641
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500733
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528866
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 3976453
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28921955
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 2216249
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013989
N-[2-(4-chlorophenyl)ethyl]-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4855000
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2546392
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-hydroxy-1-(3-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 135648213
2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-yloxyphenyl)acetamide
CID 1034770
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618693

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1039844) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CHONZSZOGUMNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-33-22-12-11-18(15-23(22)34-2)13-14-28-24(32)17-35-26-30-29-25(19-7-6-8-20(27)16-19)31(26)21-9-4-3-5-10-21/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 492.58 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1039844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).