2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

C12H12F2N4OS — CID 103716336

IUPAC2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESCC(NC(=O)CSc1ccc(F)c(F)c1)c1ncn[nH]1
InChIInChI=1S/C12H12F2N4OS/c1-7(12-15-6-16-18-12)17-11(19)5-20-8-2-3-9(13)10(14)4-8/h2-4,6-7H,5H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyLGHXBGLYUXUAOF-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.05
Rot. Bonds5

About 2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide (PubChem CID 103716336) has the molecular formula C12H12F2N4OS and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
PubChem CID103716336
Molecular FormulaC12H12F2N4OS
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESCC(NC(=O)CSc1ccc(F)c(F)c1)c1ncn[nH]1
InChIInChI=1S/C12H12F2N4OS/c1-7(12-15-6-16-18-12)17-11(19)5-20-8-2-3-9(13)10(14)4-8/h2-4,6-7H,5H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyLGHXBGLYUXUAOF-UHFFFAOYSA-N
XLogP2.05
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725841
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737211
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103722948
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylsulfanylacetamide
CID 51150831
1-[(2R)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97341735
1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97341732
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716324
3-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103815068
2-fluoro-5-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 113246898

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide (CID 103716336) is 2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide is CC(NC(=O)CSc1ccc(F)c(F)c1)c1ncn[nH]1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The InChIKey is LGHXBGLYUXUAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4OS/c1-7(12-15-6-16-18-12)17-11(19)5-20-8-2-3-9(13)10(14)4-8/h2-4,6-7H,5H2,1H3,(H,17,19)(H,15,16,18).
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide has a molecular weight of 298.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 103716336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).