(3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide

C12H19N3O2S — CID 164634378

IUPAC(3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide
SMILESCC1(C)CCc2nnc([C@H]3CCS(=O)(=O)C3)n2C1
InChIInChI=1S/C12H19N3O2S/c1-12(2)5-3-10-13-14-11(15(10)8-12)9-4-6-18(16,17)7-9/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyLPDKSVGSGLPLJC-VIFPVBQESA-N
MW269.37 g/mol
LogP1.15
Rot. Bonds1

About (3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide

(3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide (PubChem CID 164634378) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is (3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide
PubChem CID164634378
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name(3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide
SMILESCC1(C)CCc2nnc([C@H]3CCS(=O)(=O)C3)n2C1
InChIInChI=1S/C12H19N3O2S/c1-12(2)5-3-10-13-14-11(15(10)8-12)9-4-6-18(16,17)7-9/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyLPDKSVGSGLPLJC-VIFPVBQESA-N
XLogP1.15
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide (CID 164634378) is (3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide is CC1(C)CCc2nnc([C@H]3CCS(=O)(=O)C3)n2C1.
What is the InChIKey of (3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide?
The InChIKey is LPDKSVGSGLPLJC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2)5-3-10-13-14-11(15(10)8-12)9-4-6-18(16,17)7-9/h9H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide?
(3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide has a molecular weight of 269.37 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 164634378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).