(3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C16H19N3O2S — CID 94799292

IUPAC(3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCC[C@H](C)n1c(S[C@@H]2CCOC2=O)nnc1-c1ccccc1
InChIInChI=1S/C16H19N3O2S/c1-3-11(2)19-14(12-7-5-4-6-8-12)17-18-16(19)22-13-9-10-21-15(13)20/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyYTGBKKQQUACMQK-WCQYABFASA-N
MW317.41 g/mol
LogP3.32
Rot. Bonds5

About (3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

(3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 94799292) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID94799292
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCC[C@H](C)n1c(S[C@@H]2CCOC2=O)nnc1-c1ccccc1
InChIInChI=1S/C16H19N3O2S/c1-3-11(2)19-14(12-7-5-4-6-8-12)17-18-16(19)22-13-9-10-21-15(13)20/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyYTGBKKQQUACMQK-WCQYABFASA-N
XLogP3.32
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 17440325
(3R)-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25382439
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4794374
(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 7988732
(3R)-3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2578164
2-[[4-[(2R)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075012
(3S)-3-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7515781
(3R)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2577569
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4881901
(3S)-3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2611908
(3R)-3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7278268
(3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 41022841

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 94799292) is (3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is CC[C@H](C)n1c(S[C@@H]2CCOC2=O)nnc1-c1ccccc1.
What is the InChIKey of (3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is YTGBKKQQUACMQK-WCQYABFASA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-3-11(2)19-14(12-7-5-4-6-8-12)17-18-16(19)22-13-9-10-21-15(13)20/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 317.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 94799292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).