4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

C30H33N5O3S — CID 44592900

IUPAC4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCCCn1c(COc2ccc(C(C)Cc3ccccc3)cc2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C30H33N5O3S/c1-3-17-35-27(19-38-26-15-11-23(12-16-26)21(2)18-22-7-5-4-6-8-22)33-34-30(35)39-20-28(36)32-25-13-9-24(10-14-25)29(31)37/h4-16,21H,3,17-20H2,1-2H3,(H2,31,37)(H,32,36)
InChIKeyWGLIABGGMKWERX-UHFFFAOYSA-N
MW543.69 g/mol
LogP5.44
Rot. Bonds13

About 4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide

4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 44592900) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID44592900
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC Name4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCCCn1c(COc2ccc(C(C)Cc3ccccc3)cc2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C30H33N5O3S/c1-3-17-35-27(19-38-26-15-11-23(12-16-26)21(2)18-22-7-5-4-6-8-22)33-34-30(35)39-20-28(36)32-25-13-9-24(10-14-25)29(31)37/h4-16,21H,3,17-20H2,1-2H3,(H2,31,37)(H,32,36)
InChIKeyWGLIABGGMKWERX-UHFFFAOYSA-N
XLogP5.44
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2042988
ethyl 4-[[2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23877779
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 63314050
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 4100729
ethyl 4-[[2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3969049
4-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7363166
2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19633370
4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126339069
N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4537653
N-(4-ethoxyphenyl)-2-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 126101069
3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521845
N-(4-butylphenyl)-2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3946572

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 44592900) is 4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is CCCn1c(COc2ccc(C(C)Cc3ccccc3)cc2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is WGLIABGGMKWERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-3-17-35-27(19-38-26-15-11-23(12-16-26)21(2)18-22-7-5-4-6-8-22)33-34-30(35)39-20-28(36)32-25-13-9-24(10-14-25)29(31)37/h4-16,21H,3,17-20H2,1-2H3,(H2,31,37)(H,32,36).
What are the key properties of 4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 543.69 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-[[4-(1-phenylpropan-2-yl)phenoxy]methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 44592900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).