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

C17H20N4O2S — CID 25337465

IUPAC(3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCc1ccc(-n2c(S[C@@H]3CCOC3=O)nnc2N2CCCC2)cc1
InChIInChI=1S/C17H20N4O2S/c1-12-4-6-13(7-5-12)21-16(20-9-2-3-10-20)18-19-17(21)24-14-8-11-23-15(14)22/h4-7,14H,2-3,8-11H2,1H3/t14-/m1/s1
InChIKeyFHJCTXVUFAZRSM-CQSZACIVSA-N
MW344.44 g/mol
LogP2.58
Rot. Bonds4

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

(3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 25337465) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID25337465
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCc1ccc(-n2c(S[C@@H]3CCOC3=O)nnc2N2CCCC2)cc1
InChIInChI=1S/C17H20N4O2S/c1-12-4-6-13(7-5-12)21-16(20-9-2-3-10-20)18-19-17(21)24-14-8-11-23-15(14)22/h4-7,14H,2-3,8-11H2,1H3/t14-/m1/s1
InChIKeyFHJCTXVUFAZRSM-CQSZACIVSA-N
XLogP2.58
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3S)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25337466
3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 24590219
(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2088382
(3R)-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25382439
(3R)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2577569
3-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 51076450
(3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2520788
(3R)-3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2600863
7-chloro-3-(4-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylquinazolin-4-one
CID 2081713
2-methyl-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 110932390
3-(4-methylphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7459412
(3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25356656

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 25337465) is (3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is Cc1ccc(-n2c(S[C@@H]3CCOC3=O)nnc2N2CCCC2)cc1.
What is the InChIKey of (3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is FHJCTXVUFAZRSM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-12-4-6-13(7-5-12)21-16(20-9-2-3-10-20)18-19-17(21)24-14-8-11-23-15(14)22/h4-7,14H,2-3,8-11H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 344.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 25337465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).