2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

C17H23FN4OS — CID 55391316

IUPAC2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCSc1nnc(CCCNC(=O)c2ccccc2F)n1CC(C)C
InChIInChI=1S/C17H23FN4OS/c1-12(2)11-22-15(20-21-17(22)24-3)9-6-10-19-16(23)13-7-4-5-8-14(13)18/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,19,23)
InChIKeyFCAPZLPFJBNJIN-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.16
Rot. Bonds8

About 2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 55391316) has the molecular formula C17H23FN4OS and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
PubChem CID55391316
Molecular FormulaC17H23FN4OS
Molecular Weight350.46 g/mol
Exact Mass350.16
IUPAC Name2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCSc1nnc(CCCNC(=O)c2ccccc2F)n1CC(C)C
InChIInChI=1S/C17H23FN4OS/c1-12(2)11-22-15(20-21-17(22)24-3)9-6-10-19-16(23)13-7-4-5-8-14(13)18/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,19,23)
InChIKeyFCAPZLPFJBNJIN-UHFFFAOYSA-N
XLogP3.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.16
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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Related Compounds

1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylurea
CID 56810307
2,5-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]thiophene-3-carboxamide
CID 134013630
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-propan-2-ylbenzamide
CID 60600999
3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810172
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 55434902
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]butanamide
CID 55937747
N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-1-benzothiophene-2-carboxamide
CID 78810279
5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685121
2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide
CID 55391315
2,2-dimethyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide
CID 60600843
3-amino-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-phenylpropanamide
CID 119950139
3-(dimethylamino)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 78810167

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 55391316) is 2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is CSc1nnc(CCCNC(=O)c2ccccc2F)n1CC(C)C.
What is the InChIKey of 2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The InChIKey is FCAPZLPFJBNJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4OS/c1-12(2)11-22-15(20-21-17(22)24-3)9-6-10-19-16(23)13-7-4-5-8-14(13)18/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,19,23).
What are the key properties of 2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 350.46 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 55391316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).