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

C12H12F2N4OS — CID 64509948

IUPAC2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCN(Cc1ncn[nH]1)C(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C12H12F2N4OS/c1-18(5-11-15-7-16-17-11)12(19)6-20-10-3-2-8(13)4-9(10)14/h2-4,7H,5-6H2,1H3,(H,15,16,17)
InChIKeyJFKRSNACLPBMJI-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.83
Rot. Bonds5

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

2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 64509948) has the molecular formula C12H12F2N4OS and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID64509948
Molecular FormulaC12H12F2N4OS
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCN(Cc1ncn[nH]1)C(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C12H12F2N4OS/c1-18(5-11-15-7-16-17-11)12(19)6-20-10-3-2-8(13)4-9(10)14/h2-4,7H,5-6H2,1H3,(H,15,16,17)
InChIKeyJFKRSNACLPBMJI-UHFFFAOYSA-N
XLogP1.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 64509948) is 2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is CN(Cc1ncn[nH]1)C(=O)CSc1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is JFKRSNACLPBMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4OS/c1-18(5-11-15-7-16-17-11)12(19)6-20-10-3-2-8(13)4-9(10)14/h2-4,7H,5-6H2,1H3,(H,15,16,17).
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 298.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 64509948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).