6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C10H14ClN5S — CID 56736827

IUPAC6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClCc1nn2c(CN3CCCCC3)nnc2s1
InChIInChI=1S/C10H14ClN5S/c11-6-9-14-16-8(12-13-10(16)17-9)7-15-4-2-1-3-5-15/h1-7H2
InChIKeyGYMBTZAWEXUDTQ-UHFFFAOYSA-N
MW271.78 g/mol
LogP1.91
Rot. Bonds3

About 6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 56736827) has the molecular formula C10H14ClN5S and a molecular weight of 271.78 g/mol. Its IUPAC name is 6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID56736827
Molecular FormulaC10H14ClN5S
Molecular Weight271.78 g/mol
Exact Mass271.07
IUPAC Name6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClCc1nn2c(CN3CCCCC3)nnc2s1
InChIInChI=1S/C10H14ClN5S/c11-6-9-14-16-8(12-13-10(16)17-9)7-15-4-2-1-3-5-15/h1-7H2
InChIKeyGYMBTZAWEXUDTQ-UHFFFAOYSA-N
XLogP1.91
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.78
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 44615630
3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 47001103
3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56593198
3-(azepan-1-ylmethyl)-6-(3-iodophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56736863
6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114355979
4-[[6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
CID 45492546
6-naphthalen-2-yl-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 44615645
3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95182742
6-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 98385902
4-[[6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
CID 45493547
4-[[6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine;hydrochloride
CID 52995507
2-(azocan-1-ylmethyl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 9460630

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 56736827) is 6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is ClCc1nn2c(CN3CCCCC3)nnc2s1.
What is the InChIKey of 6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GYMBTZAWEXUDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5S/c11-6-9-14-16-8(12-13-10(16)17-9)7-15-4-2-1-3-5-15/h1-7H2.
What are the key properties of 6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 271.78 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 56736827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).