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

C27H26N4O3S — CID 16556517

IUPACN-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C27H26N4O3S/c1-3-7-25(33)28-21-14-10-19(11-15-21)24(32)18-35-27-30-29-26(20-12-16-23(34-2)17-13-20)31(27)22-8-5-4-6-9-22/h4-6,8-17H,3,7,18H2,1-2H3,(H,28,33)
InChIKeyWGAYNZRJVLGCNX-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.66
Rot. Bonds10

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

N-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide (PubChem CID 16556517) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
PubChem CID16556517
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC NameN-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C27H26N4O3S/c1-3-7-25(33)28-21-14-10-19(11-15-21)24(32)18-35-27-30-29-26(20-12-16-23(34-2)17-13-20)31(27)22-8-5-4-6-9-22/h4-6,8-17H,3,7,18H2,1-2H3,(H,28,33)
InChIKeyWGAYNZRJVLGCNX-UHFFFAOYSA-N
XLogP5.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
4-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 3290223
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626
2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 980512
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 51057075
N-(4-butan-2-ylphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3821542
N-[4-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 10094162
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1339986
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 986886
2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1221537

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide?
The IUPAC name of N-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide (CID 16556517) is N-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide?
The canonical SMILES for N-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide?
The InChIKey is WGAYNZRJVLGCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-3-7-25(33)28-21-14-10-19(11-15-21)24(32)18-35-27-30-29-26(20-12-16-23(34-2)17-13-20)31(27)22-8-5-4-6-9-22/h4-6,8-17H,3,7,18H2,1-2H3,(H,28,33).
What are the key properties of N-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide?
N-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide has a molecular weight of 486.60 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide is sourced from PubChem (CID 16556517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).