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

C27H27FN4OS — CID 5097229

IUPACN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C27H27FN4OS/c1-3-24(21-7-5-4-6-8-21)26(33)29-17-25-30-31-27(32(25)23-15-9-19(2)10-16-23)34-18-20-11-13-22(28)14-12-20/h4-16,24H,3,17-18H2,1-2H3,(H,29,33)
InChIKeyXQTLQEWWVGQNIV-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.82
Rot. Bonds9

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

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide (PubChem CID 5097229) has the molecular formula C27H27FN4OS and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
PubChem CID5097229
Molecular FormulaC27H27FN4OS
Molecular Weight474.61 g/mol
Exact Mass474.19
IUPAC NameN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C27H27FN4OS/c1-3-24(21-7-5-4-6-8-21)26(33)29-17-25-30-31-27(32(25)23-15-9-19(2)10-16-23)34-18-20-11-13-22(28)14-12-20/h4-16,24H,3,17-18H2,1-2H3,(H,29,33)
InChIKeyXQTLQEWWVGQNIV-UHFFFAOYSA-N
XLogP5.82
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 42746236
3-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 5181441
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide
CID 4026905
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 42750395
4-butyl-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3568194
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 3616206
1-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 3877839
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
CID 4037714
N-[[5-benzylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4290536
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746264
1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(2,3-dichlorophenyl)urea
CID 42659238
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide
CID 42756224

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide?
The IUPAC name of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide (CID 5097229) is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide.
What is the SMILES notation for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide?
The canonical SMILES for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide is CCC(C(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide?
The InChIKey is XQTLQEWWVGQNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4OS/c1-3-24(21-7-5-4-6-8-21)26(33)29-17-25-30-31-27(32(25)23-15-9-19(2)10-16-23)34-18-20-11-13-22(28)14-12-20/h4-16,24H,3,17-18H2,1-2H3,(H,29,33).
What are the key properties of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide?
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide has a molecular weight of 474.61 g/mol, XLogP of 5.82, 9 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]-2-phenylbutanamide is sourced from PubChem (CID 5097229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).