(4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone

C22H23FN4O2S — CID 42687911

IUPAC(4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCSc3nnc(COc4ccc(F)cc4)n32)cc1
InChIInChI=1S/C22H23FN4O2S/c1-22(2,3)16-6-4-15(5-7-16)20(28)26-12-13-30-21-25-24-19(27(21)26)14-29-18-10-8-17(23)9-11-18/h4-11H,12-14H2,1-3H3
InChIKeyLKGKTZIQNUXTSR-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.18
Rot. Bonds4

About (4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone

(4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone (PubChem CID 42687911) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone
PubChem CID42687911
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name(4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCSc3nnc(COc4ccc(F)cc4)n32)cc1
InChIInChI=1S/C22H23FN4O2S/c1-22(2,3)16-6-4-15(5-7-16)20(28)26-12-13-30-21-25-24-19(27(21)26)14-29-18-10-8-17(23)9-11-18/h4-11H,12-14H2,1-3H3
InChIKeyLKGKTZIQNUXTSR-UHFFFAOYSA-N
XLogP4.18
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone (CID 42687911) is (4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCSc3nnc(COc4ccc(F)cc4)n32)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone?
The InChIKey is LKGKTZIQNUXTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-22(2,3)16-6-4-15(5-7-16)20(28)26-12-13-30-21-25-24-19(27(21)26)14-29-18-10-8-17(23)9-11-18/h4-11H,12-14H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone?
(4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone has a molecular weight of 426.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[3-[(4-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone is sourced from PubChem (CID 42687911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).