2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C12H13FN4OS — CID 64512642

IUPAC2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCN(Cc1ncn[nH]1)C(=O)CSc1ccccc1F
InChIInChI=1S/C12H13FN4OS/c1-17(6-11-14-8-15-16-11)12(18)7-19-10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,14,15,16)
InChIKeyZHKUYZZBQATTOD-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.69
Rot. Bonds5

About 2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 64512642) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID64512642
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCN(Cc1ncn[nH]1)C(=O)CSc1ccccc1F
InChIInChI=1S/C12H13FN4OS/c1-17(6-11-14-8-15-16-11)12(18)7-19-10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,14,15,16)
InChIKeyZHKUYZZBQATTOD-UHFFFAOYSA-N
XLogP1.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 64512642) is 2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is CN(Cc1ncn[nH]1)C(=O)CSc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is ZHKUYZZBQATTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-17(6-11-14-8-15-16-11)12(18)7-19-10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3,(H,14,15,16).
What are the key properties of 2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 280.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 64512642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).