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

C12H16N5S+ — CID 7052244

IUPAC6-propan-2-yl-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazin-6-ium
SMILESCC(C)[NH+]1CSc2nnc(-c3cccnc3)n2C1
InChIInChI=1S/C12H15N5S/c1-9(2)16-7-17-11(10-4-3-5-13-6-10)14-15-12(17)18-8-16/h3-6,9H,7-8H2,1-2H3/p+1
InChIKeyMDOWPTWTERRYPC-UHFFFAOYSA-O
MW262.36 g/mol
LogP0.65
Rot. Bonds2

About 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

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 (PubChem CID 7052244) has the molecular formula C12H16N5S+ and a molecular weight of 262.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-propan-2-yl-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazin-6-ium
PubChem CID7052244
Molecular FormulaC12H16N5S+
Molecular Weight262.36 g/mol
Exact Mass262.11
IUPAC Name6-propan-2-yl-3-pyridin-3-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazin-6-ium
SMILESCC(C)[NH+]1CSc2nnc(-c3cccnc3)n2C1
InChIInChI=1S/C12H15N5S/c1-9(2)16-7-17-11(10-4-3-5-13-6-10)14-15-12(17)18-8-16/h3-6,9H,7-8H2,1-2H3/p+1
InChIKeyMDOWPTWTERRYPC-UHFFFAOYSA-O
XLogP0.65
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

6-pyridin-2-yl-3-pyridin-3-yl-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine
CID 2747912
(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
3,5-dipyridin-3-yl-1,2,4-triazol-4-amine
CID 2768013
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine
CID 157014981
8-methyl-3-pyridin-3-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586991
(6R)-6-(phenylsulfanylmethyl)-3-pyridin-3-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 97260385
3-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 864779
3-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]pyridine
CID 11602342
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 16538417
6-(5-bromothiophen-2-yl)-3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3239128
3-methyl-1-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine
CID 114353106

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[NH+]1CSc2nnc(-c3cccnc3)n2C1.
What is the InChIKey of 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?
The InChIKey is MDOWPTWTERRYPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N5S/c1-9(2)16-7-17-11(10-4-3-5-13-6-10)14-15-12(17)18-8-16/h3-6,9H,7-8H2,1-2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 262.36 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7052244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).