(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one

C11H10FN3OS — CID 8706618

IUPAC(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
SMILESC[C@@H](Sc1ncn[nH]1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C11H10FN3OS/c1-7(17-11-13-6-14-15-11)10(16)8-2-4-9(12)5-3-8/h2-7H,1H3,(H,13,14,15)/t7-/m1/s1
InChIKeyOEVXNHCUIXPOOJ-SSDOTTSWSA-N
MW251.29 g/mol
LogP2.31
Rot. Bonds4

About (2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one

(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one (PubChem CID 8706618) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is (2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
PubChem CID8706618
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
SMILESC[C@@H](Sc1ncn[nH]1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C11H10FN3OS/c1-7(17-11-13-6-14-15-11)10(16)8-2-4-9(12)5-3-8/h2-7H,1H3,(H,13,14,15)/t7-/m1/s1
InChIKeyOEVXNHCUIXPOOJ-SSDOTTSWSA-N
XLogP2.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The IUPAC name of (2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one (CID 8706618) is (2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The canonical SMILES for (2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one is C[C@@H](Sc1ncn[nH]1)C(=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
The InChIKey is OEVXNHCUIXPOOJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H10FN3OS/c1-7(17-11-13-6-14-15-11)10(16)8-2-4-9(12)5-3-8/h2-7H,1H3,(H,13,14,15)/t7-/m1/s1.
What are the key properties of (2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one?
(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one has a molecular weight of 251.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one is sourced from PubChem (CID 8706618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).