3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

C12H13FN4OS — CID 78927661

IUPAC3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
SMILESCc1nc(NC(=O)CCSc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C12H13FN4OS/c1-8-14-12(17-16-8)15-11(18)6-7-19-10-4-2-9(13)3-5-10/h2-5H,6-7H2,1H3,(H2,14,15,16,17,18)
InChIKeyWBHQIISKAZTBJH-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.37
Rot. Bonds5

About 3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide (PubChem CID 78927661) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
PubChem CID78927661
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
SMILESCc1nc(NC(=O)CCSc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C12H13FN4OS/c1-8-14-12(17-16-8)15-11(18)6-7-19-10-4-2-9(13)3-5-10/h2-5H,6-7H2,1H3,(H2,14,15,16,17,18)
InChIKeyWBHQIISKAZTBJH-UHFFFAOYSA-N
XLogP2.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927587
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546514
3-(4-chlorophenyl)sulfanyl-N-(4,6-dimethylpyrimidin-2-yl)propanamide
CID 17257510
3-(4-methoxyphenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 78927671
3-(4-methylphenoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 78927615
3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 78927799
N-(4-bromophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546484
N-(4-amino-2-methylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 29034745
N-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41086197
N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 30898777
3-(4-fluorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 30281645
N-(4-fluorophenyl)-3-(4-nitrophenyl)sulfanylpropanamide
CID 926005

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide (CID 78927661) is 3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide is Cc1nc(NC(=O)CCSc2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The InChIKey is WBHQIISKAZTBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-8-14-12(17-16-8)15-11(18)6-7-19-10-4-2-9(13)3-5-10/h2-5H,6-7H2,1H3,(H2,14,15,16,17,18).
What are the key properties of 3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide has a molecular weight of 280.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 78927661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).