4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C29H30N4O3S — CID 44913995

IUPAC4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C29H30N4O3S/c1-3-4-17-36-25-15-13-23(14-16-25)28(35)30-19-27-31-32-29(33(27)24-12-8-9-21(2)18-24)37-20-26(34)22-10-6-5-7-11-22/h5-16,18H,3-4,17,19-20H2,1-2H3,(H,30,35)
InChIKeyHAHMPJBKGUDNAF-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.66
Rot. Bonds12

About 4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44913995) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID44913995
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2-c2cccc(C)c2)cc1
InChIInChI=1S/C29H30N4O3S/c1-3-4-17-36-25-15-13-23(14-16-25)28(35)30-19-27-31-32-29(33(27)24-12-8-9-21(2)18-24)37-20-26(34)22-10-6-5-7-11-22/h5-16,18H,3-4,17,19-20H2,1-2H3,(H,30,35)
InChIKeyHAHMPJBKGUDNAF-UHFFFAOYSA-N
XLogP5.66
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23763963
2-fluoro-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5052899
N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827452
4-butoxy-N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 18552995
4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913998
4-butoxy-N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910898
4-butoxy-N-[[4-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3640271
4-butoxy-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912664
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998880
N-[2-[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4609501
4-butoxy-N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746627
3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 1262033

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 44913995) is 4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCCCOc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2-c2cccc(C)c2)cc1.
What is the InChIKey of 4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is HAHMPJBKGUDNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-3-4-17-36-25-15-13-23(14-16-25)28(35)30-19-27-31-32-29(33(27)24-12-8-9-21(2)18-24)37-20-26(34)22-10-6-5-7-11-22/h5-16,18H,3-4,17,19-20H2,1-2H3,(H,30,35).
What are the key properties of 4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 514.65 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44913995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).