N-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide

C27H34N4O2S — CID 59856142

IUPACN-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
SMILESCC(C)CNC(=O)CCCCc1nnc(SCC(=O)c2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C27H34N4O2S/c1-21(2)19-28-26(33)16-10-9-15-25-29-30-27(31(25)18-17-22-11-5-3-6-12-22)34-20-24(32)23-13-7-4-8-14-23/h3-8,11-14,21H,9-10,15-20H2,1-2H3,(H,28,33)
InChIKeyPXSYSXUUBSVJOJ-UHFFFAOYSA-N
MW478.66 g/mol
LogP4.98
Rot. Bonds14

About N-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide

N-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide (PubChem CID 59856142) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
PubChem CID59856142
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC NameN-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
SMILESCC(C)CNC(=O)CCCCc1nnc(SCC(=O)c2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C27H34N4O2S/c1-21(2)19-28-26(33)16-10-9-15-25-29-30-27(31(25)18-17-22-11-5-3-6-12-22)34-20-24(32)23-13-7-4-8-14-23/h3-8,11-14,21H,9-10,15-20H2,1-2H3,(H,28,33)
InChIKeyPXSYSXUUBSVJOJ-UHFFFAOYSA-N
XLogP4.98
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876
N-[(2-methoxyphenyl)methyl]-5-[5-[(2-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
CID 59856073
2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 838605
N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
CID 59856159
N-[(2-methoxyphenyl)methyl]-5-[5-[(4-methylphenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
CID 59856012
N-(2-methylpropyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24761669
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4299351
1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1306026
2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4013782
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)butanamide
CID 42730710
N-[2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 8964139

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?
The IUPAC name of N-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide (CID 59856142) is N-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide.
What is the SMILES notation for N-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?
The canonical SMILES for N-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide is CC(C)CNC(=O)CCCCc1nnc(SCC(=O)c2ccccc2)n1CCc1ccccc1.
What is the InChIKey of N-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?
The InChIKey is PXSYSXUUBSVJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-21(2)19-28-26(33)16-10-9-15-25-29-30-27(31(25)18-17-22-11-5-3-6-12-22)34-20-24(32)23-13-7-4-8-14-23/h3-8,11-14,21H,9-10,15-20H2,1-2H3,(H,28,33).
What are the key properties of N-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?
N-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide has a molecular weight of 478.66 g/mol, XLogP of 4.98, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-5-[5-phenacylsulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide is sourced from PubChem (CID 59856142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).