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

C13H14F2N4OS — CID 103725841

IUPAC3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCC(NC(=O)CCSc1ccc(F)c(F)c1)c1ncn[nH]1
InChIInChI=1S/C13H14F2N4OS/c1-8(13-16-7-17-19-13)18-12(20)4-5-21-9-2-3-10(14)11(15)6-9/h2-3,6-8H,4-5H2,1H3,(H,18,20)(H,16,17,19)
InChIKeyJTBMEXHYQASYSC-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.44
Rot. Bonds6

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

3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (PubChem CID 103725841) has the molecular formula C13H14F2N4OS and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
PubChem CID103725841
Molecular FormulaC13H14F2N4OS
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCC(NC(=O)CCSc1ccc(F)c(F)c1)c1ncn[nH]1
InChIInChI=1S/C13H14F2N4OS/c1-8(13-16-7-17-19-13)18-12(20)4-5-21-9-2-3-10(14)11(15)6-9/h2-3,6-8H,4-5H2,1H3,(H,18,20)(H,16,17,19)
InChIKeyJTBMEXHYQASYSC-UHFFFAOYSA-N
XLogP2.44
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716336
3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79253214
3-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103815068
N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 60666996
(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
3-(4-fluorophenyl)sulfanyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 103855886
2-fluoro-5-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 113246898
2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid
CID 61244211
3-(3,4-difluorophenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9045097
2-chloro-5-methylsulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716393
1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97341732
1-[(2R)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97341735

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (CID 103725841) is 3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is CC(NC(=O)CCSc1ccc(F)c(F)c1)c1ncn[nH]1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The InChIKey is JTBMEXHYQASYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4OS/c1-8(13-16-7-17-19-13)18-12(20)4-5-21-9-2-3-10(14)11(15)6-9/h2-3,6-8H,4-5H2,1H3,(H,18,20)(H,16,17,19).
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide has a molecular weight of 312.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 103725841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).