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

C27H26N4O3S — CID 24518857

IUPACN-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)c3ccc(C(C)NC(C)=O)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C27H26N4O3S/c1-18(28-19(2)32)20-12-14-21(15-13-20)25(33)17-35-27-30-29-26(22-8-7-11-24(16-22)34-3)31(27)23-9-5-4-6-10-23/h4-16,18H,17H2,1-3H3,(H,28,32)
InChIKeyCPXQUMKWOOXNPS-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.11
Rot. Bonds9

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

N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide (PubChem CID 24518857) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
PubChem CID24518857
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC NameN-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)c3ccc(C(C)NC(C)=O)cc3)n2-c2ccccc2)c1
InChIInChI=1S/C27H26N4O3S/c1-18(28-19(2)32)20-12-14-21(15-13-20)25(33)17-35-27-30-29-26(22-8-7-11-24(16-22)34-3)31(27)23-9-5-4-6-10-23/h4-16,18H,17H2,1-3H3,(H,28,32)
InChIKeyCPXQUMKWOOXNPS-UHFFFAOYSA-N
XLogP5.11
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide with MolForge

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Related Compounds

1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798561
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2546392
2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 112782323
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618693
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39532723
N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631042
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 4239145
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41124032
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112782943

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide (CID 24518857) is N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide is COc1cccc(-c2nnc(SCC(=O)c3ccc(C(C)NC(C)=O)cc3)n2-c2ccccc2)c1.
What is the InChIKey of N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
The InChIKey is CPXQUMKWOOXNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-18(28-19(2)32)20-12-14-21(15-13-20)25(33)17-35-27-30-29-26(22-8-7-11-24(16-22)34-3)31(27)23-9-5-4-6-10-23/h4-16,18H,17H2,1-3H3,(H,28,32).
What are the key properties of N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide has a molecular weight of 486.60 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 24518857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).