4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C31H36N4O2S — CID 4007113

IUPAC4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCCCCc1ccc(C(=O)NCc2nnc(SCc3cccc(OC)c3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H36N4O2S/c1-4-5-6-7-9-24-14-16-26(17-15-24)30(36)32-21-29-33-34-31(35(29)27-18-12-23(2)13-19-27)38-22-25-10-8-11-28(20-25)37-3/h8,10-20H,4-7,9,21-22H2,1-3H3,(H,32,36)
InChIKeyMPMRYROIWNJIRR-UHFFFAOYSA-N
MW528.72 g/mol
LogP6.93
Rot. Bonds13

About 4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4007113) has the molecular formula C31H36N4O2S and a molecular weight of 528.72 g/mol. Its IUPAC name is 4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID4007113
Molecular FormulaC31H36N4O2S
Molecular Weight528.72 g/mol
Exact Mass528.26
IUPAC Name4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCCCCc1ccc(C(=O)NCc2nnc(SCc3cccc(OC)c3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C31H36N4O2S/c1-4-5-6-7-9-24-14-16-26(17-15-24)30(36)32-21-29-33-34-31(35(29)27-18-12-23(2)13-19-27)38-22-25-10-8-11-28(20-25)37-3/h8,10-20H,4-7,9,21-22H2,1-3H3,(H,32,36)
InChIKeyMPMRYROIWNJIRR-UHFFFAOYSA-N
XLogP6.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
CID 4037714
4-hexyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3964962
4-butyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3568194
4-butyl-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 5178185
1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065932
N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827452
1-(2,4-dimethoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065926
N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide
CID 3349121
N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-2-carboxamide
CID 4311412
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide
CID 4603553
4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913990

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 4007113) is 4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is CCCCCCc1ccc(C(=O)NCc2nnc(SCc3cccc(OC)c3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is MPMRYROIWNJIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2S/c1-4-5-6-7-9-24-14-16-26(17-15-24)30(36)32-21-29-33-34-31(35(29)27-18-12-23(2)13-19-27)38-22-25-10-8-11-28(20-25)37-3/h8,10-20H,4-7,9,21-22H2,1-3H3,(H,32,36).
What are the key properties of 4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 528.72 g/mol, XLogP of 6.93, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-N-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4007113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).