4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C25H24N6O2S — CID 16526598

IUPAC4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCC(C)c1ccccc1-n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccnc1
InChIInChI=1S/C25H24N6O2S/c1-16(2)20-7-3-4-8-21(20)31-24(18-6-5-13-27-14-18)29-30-25(31)34-15-22(32)28-19-11-9-17(10-12-19)23(26)33/h3-14,16H,15H2,1-2H3,(H2,26,33)(H,28,32)
InChIKeyLYDUQHJEOFTTOX-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.28
Rot. Bonds8

About 4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 16526598) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID16526598
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC Name4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCC(C)c1ccccc1-n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccnc1
InChIInChI=1S/C25H24N6O2S/c1-16(2)20-7-3-4-8-21(20)31-24(18-6-5-13-27-14-18)29-30-25(31)34-15-22(32)28-19-11-9-17(10-12-19)23(26)33/h3-14,16H,15H2,1-2H3,(H2,26,33)(H,28,32)
InChIKeyLYDUQHJEOFTTOX-UHFFFAOYSA-N
XLogP4.28
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide with MolForge

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Related Compounds

N-(4-hydroxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27913214
N-(2,5-dimethylpyrazol-3-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24570493
N-(2,3-dichlorophenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526599
2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2536368
N-(5-chloro-2-methylphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526569
4-[[2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 4596866
N-(tert-butylcarbamoyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526503
N-(1-adamantyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4876959
N-phenyl-N-propan-2-yl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2346902
1-(3,4-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16526505
tert-butyl 2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40533877
1-(4-methylpiperazin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112779111

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 16526598) is 4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is CC(C)c1ccccc1-n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccnc1.
What is the InChIKey of 4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is LYDUQHJEOFTTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-16(2)20-7-3-4-8-21(20)31-24(18-6-5-13-27-14-18)29-30-25(31)34-15-22(32)28-19-11-9-17(10-12-19)23(26)33/h3-14,16H,15H2,1-2H3,(H2,26,33)(H,28,32).
What are the key properties of 4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 472.57 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 16526598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).