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

C11H9ClN4OS — CID 176898539

IUPAC6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(CCl)nn23)cc1
InChIInChI=1S/C11H9ClN4OS/c1-17-8-4-2-7(3-5-8)10-13-14-11-16(10)15-9(6-12)18-11/h2-5H,6H2,1H3
InChIKeyGSDPHQAYIDRIAK-UHFFFAOYSA-N
MW280.74 g/mol
LogP2.60
Rot. Bonds3

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

6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 176898539) has the molecular formula C11H9ClN4OS and a molecular weight of 280.74 g/mol. Its IUPAC name is 6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID176898539
Molecular FormulaC11H9ClN4OS
Molecular Weight280.74 g/mol
Exact Mass280.02
IUPAC Name6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(CCl)nn23)cc1
InChIInChI=1S/C11H9ClN4OS/c1-17-8-4-2-7(3-5-8)10-13-14-11-16(10)15-9(6-12)18-11/h2-5H,6H2,1H3
InChIKeyGSDPHQAYIDRIAK-UHFFFAOYSA-N
XLogP2.60
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 52.60
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

3-(4-methoxyphenyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 39341739
6-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985692
6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897427
4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 56762577
3-(4-chlorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 929794
3-(4-methoxyphenyl)-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841812
3-(4-methoxyphenyl)-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841813
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 854617
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666433
(1R,2S,3R,4S)-1,4-bis[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butane-1,2,3,4-tetrol
CID 10393462
6-[(4-fluorophenoxy)methyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850660
3-(3,4-dimethoxyphenyl)-6-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163918

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 176898539) is 6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nnc3sc(CCl)nn23)cc1.
What is the InChIKey of 6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GSDPHQAYIDRIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4OS/c1-17-8-4-2-7(3-5-8)10-13-14-11-16(10)15-9(6-12)18-11/h2-5H,6H2,1H3.
What are the key properties of 6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 280.74 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 176898539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).