3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H18N4OS — CID 11840518

IUPAC3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(OCc2nn3c(C(C)(C)C)nnc3s2)cc1
InChIInChI=1S/C15H18N4OS/c1-10-5-7-11(8-6-10)20-9-12-18-19-13(15(2,3)4)16-17-14(19)21-12/h5-8H,9H2,1-4H3
InChIKeyAEZXCNBRWULPBP-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.37
Rot. Bonds3

About 3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 11840518) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID11840518
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(OCc2nn3c(C(C)(C)C)nnc3s2)cc1
InChIInChI=1S/C15H18N4OS/c1-10-5-7-11(8-6-10)20-9-12-18-19-13(15(2,3)4)16-17-14(19)21-12/h5-8H,9H2,1-4H3
InChIKeyAEZXCNBRWULPBP-UHFFFAOYSA-N
XLogP3.37
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 11840518) is 3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(OCc2nn3c(C(C)(C)C)nnc3s2)cc1.
What is the InChIKey of 3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AEZXCNBRWULPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-10-5-7-11(8-6-10)20-9-12-18-19-13(15(2,3)4)16-17-14(19)21-12/h5-8H,9H2,1-4H3.
What are the key properties of 3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 302.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 11840518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).