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

C11H11N5O2S — CID 2496599

IUPAC(3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
SMILESNn1c(S[C@H]2CCOC2=O)nnc1-c1cccnc1
InChIInChI=1S/C11H11N5O2S/c12-16-9(7-2-1-4-13-6-7)14-15-11(16)19-8-3-5-18-10(8)17/h1-2,4,6,8H,3,5,12H2/t8-/m0/s1
InChIKeyXLUYCWSIACMRQG-QMMMGPOBSA-N
MW277.31 g/mol
LogP0.46
Rot. Bonds3

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

(3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one (PubChem CID 2496599) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is (3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
PubChem CID2496599
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Name(3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
SMILESNn1c(S[C@H]2CCOC2=O)nnc1-c1cccnc1
InChIInChI=1S/C11H11N5O2S/c12-16-9(7-2-1-4-13-6-7)14-15-11(16)19-8-3-5-18-10(8)17/h1-2,4,6,8H,3,5,12H2/t8-/m0/s1
InChIKeyXLUYCWSIACMRQG-QMMMGPOBSA-N
XLogP0.46
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[(4-amino-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

(3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 40556059
(3S)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 40556060
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
(3S)-3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 7988732
3,5-dipyridin-3-yl-1,2,4-triazol-4-amine
CID 2768013
(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2088382
(3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 94799292
(3R)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2577569
(3S)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7812958
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9408199
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 9408204

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The IUPAC name of (3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one (CID 2496599) is (3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The canonical SMILES for (3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one is Nn1c(S[C@H]2CCOC2=O)nnc1-c1cccnc1.
What is the InChIKey of (3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
The InChIKey is XLUYCWSIACMRQG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11N5O2S/c12-16-9(7-2-1-4-13-6-7)14-15-11(16)19-8-3-5-18-10(8)17/h1-2,4,6,8H,3,5,12H2/t8-/m0/s1.
What are the key properties of (3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one?
(3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one has a molecular weight of 277.31 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one is sourced from PubChem (CID 2496599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).