3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C15H17FN4O2S — CID 95623142

IUPAC3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@@H]2CCN(c3ccccc3F)C2=O)n[nH]c1=O
InChIInChI=1S/C15H17FN4O2S/c1-2-8-20-14(22)17-18-15(20)23-12-7-9-19(13(12)21)11-6-4-3-5-10(11)16/h3-6,12H,2,7-9H2,1H3,(H,17,22)/t12-/m1/s1
InChIKeyOMQIDWQZBFCKOS-GFCCVEGCSA-N
MW336.39 g/mol
LogP2.02
Rot. Bonds5

About 3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 95623142) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID95623142
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Name3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@@H]2CCN(c3ccccc3F)C2=O)n[nH]c1=O
InChIInChI=1S/C15H17FN4O2S/c1-2-8-20-14(22)17-18-15(20)23-12-7-9-19(13(12)21)11-6-4-3-5-10(11)16/h3-6,12H,2,7-9H2,1H3,(H,17,22)/t12-/m1/s1
InChIKeyOMQIDWQZBFCKOS-GFCCVEGCSA-N
XLogP2.02
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 95623142) is 3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(S[C@@H]2CCN(c3ccccc3F)C2=O)n[nH]c1=O.
What is the InChIKey of 3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is OMQIDWQZBFCKOS-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c1-2-8-20-14(22)17-18-15(20)23-12-7-9-19(13(12)21)11-6-4-3-5-10(11)16/h3-6,12H,2,7-9H2,1H3,(H,17,22)/t12-/m1/s1.
What are the key properties of 3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 336.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95623142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).