N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide

C29H31FN4OS — CID 3997142

IUPACN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H31FN4OS/c1-3-4-5-6-22-9-13-24(14-10-22)28(35)31-19-27-32-33-29(34(27)26-17-7-21(2)8-18-26)36-20-23-11-15-25(30)16-12-23/h7-18H,3-6,19-20H2,1-2H3,(H,31,35)
InChIKeyFOHSWWHHVAYHGM-UHFFFAOYSA-N
MW502.66 g/mol
LogP6.67
Rot. Bonds11

About N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide (PubChem CID 3997142) has the molecular formula C29H31FN4OS and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide
PubChem CID3997142
Molecular FormulaC29H31FN4OS
Molecular Weight502.66 g/mol
Exact Mass502.22
IUPAC NameN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H31FN4OS/c1-3-4-5-6-22-9-13-24(14-10-22)28(35)31-19-27-32-33-29(34(27)26-17-7-21(2)8-18-26)36-20-23-11-15-25(30)16-12-23/h7-18H,3-6,19-20H2,1-2H3,(H,31,35)
InChIKeyFOHSWWHHVAYHGM-UHFFFAOYSA-N
XLogP6.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide?
The IUPAC name of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide (CID 3997142) is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide.
What is the SMILES notation for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide?
The canonical SMILES for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide?
The InChIKey is FOHSWWHHVAYHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4OS/c1-3-4-5-6-22-9-13-24(14-10-22)28(35)31-19-27-32-33-29(34(27)26-17-7-21(2)8-18-26)36-20-23-11-15-25(30)16-12-23/h7-18H,3-6,19-20H2,1-2H3,(H,31,35).
What are the key properties of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide?
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide has a molecular weight of 502.66 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide is sourced from PubChem (CID 3997142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).