(2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one

C12H11F2N3O2S — CID 8706346

IUPAC(2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1ncn[nH]1)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H11F2N3O2S/c1-7(20-12-15-6-16-17-12)10(18)8-2-4-9(5-3-8)19-11(13)14/h2-7,11H,1H3,(H,15,16,17)/t7-/m0/s1
InChIKeyVTSOMGUMQGYQNM-ZETCQYMHSA-N
MW299.30 g/mol
LogP2.77
Rot. Bonds6

About (2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one

(2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one (PubChem CID 8706346) has the molecular formula C12H11F2N3O2S and a molecular weight of 299.30 g/mol. Its IUPAC name is (2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
PubChem CID8706346
Molecular FormulaC12H11F2N3O2S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name(2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1ncn[nH]1)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H11F2N3O2S/c1-7(20-12-15-6-16-17-12)10(18)8-2-4-9(5-3-8)19-11(13)14/h2-7,11H,1H3,(H,15,16,17)/t7-/m0/s1
InChIKeyVTSOMGUMQGYQNM-ZETCQYMHSA-N
XLogP2.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 712829
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CID 735700
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one (CID 8706346) is (2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one is C[C@H](Sc1ncn[nH]1)C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of (2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The InChIKey is VTSOMGUMQGYQNM-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11F2N3O2S/c1-7(20-12-15-6-16-17-12)10(18)8-2-4-9(5-3-8)19-11(13)14/h2-7,11H,1H3,(H,15,16,17)/t7-/m0/s1.
What are the key properties of (2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
(2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one has a molecular weight of 299.30 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one is sourced from PubChem (CID 8706346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).