(6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole

C13H11N5S3 — CID 97260402

IUPAC(6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESc1cncc(-c2nnc3n2C[C@H](CSc2nccs2)S3)c1
InChIInChI=1S/C13H11N5S3/c1-2-9(6-14-3-1)11-16-17-12-18(11)7-10(21-12)8-20-13-15-4-5-19-13/h1-6,10H,7-8H2/t10-/m1/s1
InChIKeyXKADCGLMYXWUMR-SNVBAGLBSA-N
MW333.47 g/mol
LogP3.06
Rot. Bonds4

About (6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole

(6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 97260402) has the molecular formula C13H11N5S3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name(6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID97260402
Molecular FormulaC13H11N5S3
Molecular Weight333.47 g/mol
Exact Mass333.02
IUPAC Name(6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESc1cncc(-c2nnc3n2C[C@H](CSc2nccs2)S3)c1
InChIInChI=1S/C13H11N5S3/c1-2-9(6-14-3-1)11-16-17-12-18(11)7-10(21-12)8-20-13-15-4-5-19-13/h1-6,10H,7-8H2/t10-/m1/s1
InChIKeyXKADCGLMYXWUMR-SNVBAGLBSA-N
XLogP3.06
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-(phenylsulfanylmethyl)-3-pyridin-3-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 97260385
3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine
CID 157014981
5-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-3-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 55600333
6-pyridin-2-yl-3-pyridin-3-yl-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine
CID 2747912
3,5-dipyridin-3-yl-1,2,4-triazol-4-amine
CID 2768013
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17453804
6-propan-2-yl-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazin-6-ium
CID 7052244
(6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052114
1-(3,5-dimethylpiperidin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764728
N-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine
CID 62582290
3-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 864779
3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310

Frequently Asked Questions

What is the IUPAC name of (6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of (6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 97260402) is (6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for (6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for (6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole is c1cncc(-c2nnc3n2C[C@H](CSc2nccs2)S3)c1.
What is the InChIKey of (6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is XKADCGLMYXWUMR-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H11N5S3/c1-2-9(6-14-3-1)11-16-17-12-18(11)7-10(21-12)8-20-13-15-4-5-19-13/h1-6,10H,7-8H2/t10-/m1/s1.
What are the key properties of (6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
(6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 333.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-pyridin-3-yl-6-(1,3-thiazol-2-ylsulfanylmethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 97260402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).