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

C12H12F2N4O2S — CID 83097728

IUPAC3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide
SMILESCOc1n[nH]c(NC(=O)CCSc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H12F2N4O2S/c1-20-12-16-11(17-18-12)15-10(19)4-5-21-7-2-3-8(13)9(14)6-7/h2-3,6H,4-5H2,1H3,(H2,15,16,17,18,19)
InChIKeySDVSOOBVERSBFG-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.21
Rot. Bonds6

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

3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 83097728) has the molecular formula C12H12F2N4O2S and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide
PubChem CID83097728
Molecular FormulaC12H12F2N4O2S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide
SMILESCOc1n[nH]c(NC(=O)CCSc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H12F2N4O2S/c1-20-12-16-11(17-18-12)15-10(19)4-5-21-7-2-3-8(13)9(14)6-7/h2-3,6H,4-5H2,1H3,(H2,15,16,17,18,19)
InChIKeySDVSOOBVERSBFG-UHFFFAOYSA-N
XLogP2.21
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide with MolForge

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide
CID 104817943
3-(3,4-difluorophenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9045097
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-phenylpropanamide
CID 83092837
3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725841
N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 60666996
4-hydroxy-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pentanamide
CID 83095957
4-ethoxy-N-(3-methoxy-1H-1,2,4-triazol-5-yl)butanamide
CID 83093695
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-phenylacetamide
CID 83102734
2-(4-methoxyphenyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)acetamide
CID 83093707
3-(furan-2-yl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide
CID 83100975
N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 79195397
1-(2,4-difluorophenyl)-3-(3-methoxy-1H-1,2,4-triazol-5-yl)urea
CID 83101976

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide (CID 83097728) is 3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide is COc1n[nH]c(NC(=O)CCSc2ccc(F)c(F)c2)n1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is SDVSOOBVERSBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2S/c1-20-12-16-11(17-18-12)15-10(19)4-5-21-7-2-3-8(13)9(14)6-7/h2-3,6H,4-5H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide?
3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 314.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 83097728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).