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

C18H17FN4OS — CID 1005745

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1F
InChIInChI=1S/C18H17FN4OS/c1-23-16(11-13-7-3-2-4-8-13)21-22-18(23)25-12-17(24)20-15-10-6-5-9-14(15)19/h2-10H,11-12H2,1H3,(H,20,24)
InChIKeyCIMDVWDUONNULG-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.28
Rot. Bonds6

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

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 1005745) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID1005745
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1F
InChIInChI=1S/C18H17FN4OS/c1-23-16(11-13-7-3-2-4-8-13)21-22-18(23)25-12-17(24)20-15-10-6-5-9-14(15)19/h2-10H,11-12H2,1H3,(H,20,24)
InChIKeyCIMDVWDUONNULG-UHFFFAOYSA-N
XLogP3.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (CID 1005745) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1F.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is CIMDVWDUONNULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-23-16(11-13-7-3-2-4-8-13)21-22-18(23)25-12-17(24)20-15-10-6-5-9-14(15)19/h2-10H,11-12H2,1H3,(H,20,24).
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 356.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 1005745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).