3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C12H13N5OS — CID 39374269

IUPAC3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCc1ccc(C)c(OCc2nnc3sc(N)nn23)c1
InChIInChI=1S/C12H13N5OS/c1-7-3-4-8(2)9(5-7)18-6-10-14-15-12-17(10)16-11(13)19-12/h3-5H,6H2,1-2H3,(H2,13,16)
InChIKeyYRNQGUJBUIAWJV-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.96
Rot. Bonds3

About 3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 39374269) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound Name3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID39374269
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESCc1ccc(C)c(OCc2nnc3sc(N)nn23)c1
InChIInChI=1S/C12H13N5OS/c1-7-3-4-8(2)9(5-7)18-6-10-14-15-12-17(10)16-11(13)19-12/h3-5H,6H2,1-2H3,(H2,13,16)
InChIKeyYRNQGUJBUIAWJV-UHFFFAOYSA-N
XLogP1.96
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine with MolForge

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Related Compounds

5-[(2,5-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 685779
3-[(2,5-dimethylphenoxy)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 82061219
3-(aminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 82468081
3-[(2,4-dichlorophenoxy)methyl]-6-[3-[(2,4-dichlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46202829
3-[2-(4-ethoxyphenoxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 39435547
3-[(2,5-dimethylphenoxy)methyl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
CID 136559841
6-(4-methylphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937893
3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100951441
N-cyclohexyl-2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495812
2-chloro-5-[(2,5-dimethylphenoxy)methyl]-1,3-thiazole
CID 79764612
2-[(2,5-dimethylphenoxy)methyl]pyridin-4-amine
CID 79250809
(2,5-dimethylphenoxy)methanamine
CID 89376053

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of 3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 39374269) is 3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for 3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for 3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is Cc1ccc(C)c(OCc2nnc3sc(N)nn23)c1.
What is the InChIKey of 3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is YRNQGUJBUIAWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS/c1-7-3-4-8(2)9(5-7)18-6-10-14-15-12-17(10)16-11(13)19-12/h3-5H,6H2,1-2H3,(H2,13,16).
What are the key properties of 3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 275.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 39374269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).