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

C12H13FN4OS — CID 78927587

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
SMILESCc1nc(NC(=O)CSCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C12H13FN4OS/c1-8-14-12(17-16-8)15-11(18)7-19-6-9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3,(H2,14,15,16,17,18)
InChIKeyBDKVWJQVHDYKBN-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.12
Rot. Bonds5

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

2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide (PubChem CID 78927587) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
PubChem CID78927587
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
SMILESCc1nc(NC(=O)CSCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C12H13FN4OS/c1-8-14-12(17-16-8)15-11(18)7-19-6-9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3,(H2,14,15,16,17,18)
InChIKeyBDKVWJQVHDYKBN-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927698
3-(4-fluorophenyl)sulfanyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
CID 78927661
2-[(4-fluorophenyl)methylsulfanyl]-N-(5-propan-2-yl-1H-pyrazol-3-yl)acetamide
CID 115593063
2-(2-bromo-4-fluorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 167947878
N-(2-ethyl-6-methylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 28631186
N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propan-2-ylsulfanylacetamide
CID 78928156
2-methoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927542
N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 28579550
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
N-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 967637
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-hydroxybutan-2-yl)acetamide
CID 115283509
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide (CID 78927587) is 2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide is Cc1nc(NC(=O)CSCc2ccc(F)cc2)n[nH]1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
The InChIKey is BDKVWJQVHDYKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-8-14-12(17-16-8)15-11(18)7-19-6-9-2-4-10(13)5-3-9/h2-5H,6-7H2,1H3,(H2,14,15,16,17,18).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide?
2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide has a molecular weight of 280.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 78927587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).