(6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C11H11N5S — CID 7052114

IUPAC(6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC/C=C/[C@@H]1Nn2c(nnc2-c2cccnc2)S1
InChIInChI=1S/C11H11N5S/c1-2-4-9-15-16-10(13-14-11(16)17-9)8-5-3-6-12-7-8/h2-7,9,15H,1H3/b4-2+/t9-/m1/s1
InChIKeyLCGHOWNISHQZCQ-HDMKULJXSA-N
MW245.31 g/mol
LogP1.89
Rot. Bonds2

About (6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

(6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 7052114) has the molecular formula C11H11N5S and a molecular weight of 245.31 g/mol. Its IUPAC name is (6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name(6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID7052114
Molecular FormulaC11H11N5S
Molecular Weight245.31 g/mol
Exact Mass245.07
IUPAC Name(6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC/C=C/[C@@H]1Nn2c(nnc2-c2cccnc2)S1
InChIInChI=1S/C11H11N5S/c1-2-4-9-15-16-10(13-14-11(16)17-9)8-5-3-6-12-7-8/h2-7,9,15H,1H3/b4-2+/t9-/m1/s1
InChIKeyLCGHOWNISHQZCQ-HDMKULJXSA-N
XLogP1.89
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

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
3,5-dipyridin-3-yl-1,2,4-triazol-4-amine
CID 2768013
6-(3-nitrophenyl)-3-pyridin-3-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3479867
8-methyl-3-pyridin-3-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586991
5-methyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 68716289
(6R)-6-(phenylsulfanylmethyl)-3-pyridin-3-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 97260385
3-methyl-6-pyridin-3-ylpyridazine
CID 89161646
3-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine
CID 157014981
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
6-(2-chlorophenyl)-3-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45129323
3-methyl-2-pyridin-3-ylaniline
CID 22482419
8-methyl-2-pyridin-3-ylquinoline
CID 125496977

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of (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) is (6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for (6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for (6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C/C=C/[C@@H]1Nn2c(nnc2-c2cccnc2)S1.
What is the InChIKey of (6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LCGHOWNISHQZCQ-HDMKULJXSA-N. The full InChI is InChI=1S/C11H11N5S/c1-2-4-9-15-16-10(13-14-11(16)17-9)8-5-3-6-12-7-8/h2-7,9,15H,1H3/b4-2+/t9-/m1/s1.
What are the key properties of (6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
(6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 245.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(E)-prop-1-enyl]-3-pyridin-3-yl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 7052114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).