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

C7H7ClN4S — CID 114355979

IUPAC6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClCc1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C7H7ClN4S/c8-3-5-11-12-6(4-1-2-4)9-10-7(12)13-5/h4H,1-3H2
InChIKeyQQPMIFBBLGHLDI-UHFFFAOYSA-N
MW214.68 g/mol
LogP1.80
Rot. Bonds2

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

6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114355979) has the molecular formula C7H7ClN4S and a molecular weight of 214.68 g/mol. Its IUPAC name is 6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114355979
Molecular FormulaC7H7ClN4S
Molecular Weight214.68 g/mol
Exact Mass214.01
IUPAC Name6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClCc1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C7H7ClN4S/c8-3-5-11-12-6(4-1-2-4)9-10-7(12)13-5/h4H,1-3H2
InChIKeyQQPMIFBBLGHLDI-UHFFFAOYSA-N
XLogP1.80
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.68
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114354481
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]cyclopentanamine
CID 114354348
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114355495
[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanol
CID 114356341
1-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylmethanamine
CID 114355673
N-[(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
CID 114354441
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-piperidin-1-ylpropan-1-one
CID 110385811
N-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine
CID 114355890
6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56880676
3-cyclopropyl-6-[[(2R)-oxolan-2-yl]methoxymethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95556877
N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-2,2-dimethylpropanamide
CID 110401207
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1,1,1-trifluoropropan-2-ol
CID 114356354

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114355979) is 6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is ClCc1nn2c(C3CC3)nnc2s1.
What is the InChIKey of 6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QQPMIFBBLGHLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4S/c8-3-5-11-12-6(4-1-2-4)9-10-7(12)13-5/h4H,1-3H2.
What are the key properties of 6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 214.68 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114355979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).