(3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C17H13FN4O2S — CID 40556059

IUPAC(3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nnc(-c2cccnc2)n1-c1ccccc1F
InChIInChI=1S/C17H13FN4O2S/c18-12-5-1-2-6-13(12)22-15(11-4-3-8-19-10-11)20-21-17(22)25-14-7-9-24-16(14)23/h1-6,8,10,14H,7,9H2/t14-/m1/s1
InChIKeyGGYIKWGJIWHEDI-CQSZACIVSA-N
MW356.38 g/mol
LogP2.88
Rot. Bonds4

About (3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

(3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 40556059) has the molecular formula C17H13FN4O2S and a molecular weight of 356.38 g/mol. Its IUPAC name is (3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID40556059
Molecular FormulaC17H13FN4O2S
Molecular Weight356.38 g/mol
Exact Mass356.07
IUPAC Name(3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESO=C1OCC[C@H]1Sc1nnc(-c2cccnc2)n1-c1ccccc1F
InChIInChI=1S/C17H13FN4O2S/c18-12-5-1-2-6-13(12)22-15(11-4-3-8-19-10-11)20-21-17(22)25-14-7-9-24-16(14)23/h1-6,8,10,14H,7,9H2/t14-/m1/s1
InChIKeyGGYIKWGJIWHEDI-CQSZACIVSA-N
XLogP2.88
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 40556060
(3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 2496599
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 17440325
(3R)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2577569
2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 7207921
(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2088382
3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2538994
(3S)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7149694
methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7207384
(3R)-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25382439
(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 7988732
3-[5-(2-ethoxyethylsulfanyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2452203

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 40556059) is (3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is O=C1OCC[C@H]1Sc1nnc(-c2cccnc2)n1-c1ccccc1F.
What is the InChIKey of (3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is GGYIKWGJIWHEDI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H13FN4O2S/c18-12-5-1-2-6-13(12)22-15(11-4-3-8-19-10-11)20-21-17(22)25-14-7-9-24-16(14)23/h1-6,8,10,14H,7,9H2/t14-/m1/s1.
What are the key properties of (3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 356.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 40556059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).