1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C9H13FN4OS — CID 46987696

IUPAC1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2CC[C@@H](F)C2)n[nH]1
InChIInChI=1S/C9H13FN4OS/c1-6-11-9(13-12-6)16-5-8(15)14-3-2-7(10)4-14/h7H,2-5H2,1H3,(H,11,12,13)/t7-/m1/s1
InChIKeyVDWLORLEPVLRFQ-SSDOTTSWSA-N
MW244.29 g/mol
LogP0.78
Rot. Bonds3

About 1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 46987696) has the molecular formula C9H13FN4OS and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID46987696
Molecular FormulaC9H13FN4OS
Molecular Weight244.29 g/mol
Exact Mass244.08
IUPAC Name1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2CC[C@@H](F)C2)n[nH]1
InChIInChI=1S/C9H13FN4OS/c1-6-11-9(13-12-6)16-5-8(15)14-3-2-7(10)4-14/h7H,2-5H2,1H3,(H,11,12,13)/t7-/m1/s1
InChIKeyVDWLORLEPVLRFQ-SSDOTTSWSA-N
XLogP0.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 46987696) is 1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)N2CC[C@@H](F)C2)n[nH]1.
What is the InChIKey of 1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is VDWLORLEPVLRFQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13FN4OS/c1-6-11-9(13-12-6)16-5-8(15)14-3-2-7(10)4-14/h7H,2-5H2,1H3,(H,11,12,13)/t7-/m1/s1.
What are the key properties of 1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 244.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 46987696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).