2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one

C14H13F2N3OS — CID 18170027

IUPAC2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
SMILESCC(Sc1n[nH]c(C2CC2)n1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2N3OS/c1-7(12(20)9-4-5-10(15)11(16)6-9)21-14-17-13(18-19-14)8-2-3-8/h4-8H,2-3H2,1H3,(H,17,18,19)
InChIKeyOWYQRMRBCXZAIJ-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.32
Rot. Bonds5

About 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one

2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one (PubChem CID 18170027) has the molecular formula C14H13F2N3OS and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
PubChem CID18170027
Molecular FormulaC14H13F2N3OS
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
SMILESCC(Sc1n[nH]c(C2CC2)n1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2N3OS/c1-7(12(20)9-4-5-10(15)11(16)6-9)21-14-17-13(18-19-14)8-2-3-8/h4-8H,2-3H2,1H3,(H,17,18,19)
InChIKeyOWYQRMRBCXZAIJ-UHFFFAOYSA-N
XLogP3.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one with MolForge

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Related Compounds

1-(4-bromophenyl)-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 24591786
(2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 39023776
(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556476
1-(3,4-difluorophenyl)-2-(4-fluorophenyl)sulfanylpropan-1-one
CID 43218364
ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 110190021
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 30410656
(2S)-N-[(4-chlorophenyl)methyl]-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42410653
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 18141096
1-(3,4-difluorophenyl)-2-(4-methylphenyl)sulfanylpropan-1-one
CID 43218651
1-(3,4-difluorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropan-1-one
CID 62408787
(2R)-1-(3,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one
CID 7269543
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 16604417

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one (CID 18170027) is 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one is CC(Sc1n[nH]c(C2CC2)n1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
The InChIKey is OWYQRMRBCXZAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3OS/c1-7(12(20)9-4-5-10(15)11(16)6-9)21-14-17-13(18-19-14)8-2-3-8/h4-8H,2-3H2,1H3,(H,17,18,19).
What are the key properties of 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one?
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one has a molecular weight of 309.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 18170027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).