7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C17H18N4O3S — CID 118710122

IUPAC7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(=O)c1ccc(OCc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1
InChIInChI=1S/C17H18N4O3S/c1-10(22)11-5-7-12(8-6-11)24-9-13-20-21-15(23)14(17(2,3)4)18-19-16(21)25-13/h5-8H,9H2,1-4H3
InChIKeyDCRDRLOPQKQVIS-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.63
Rot. Bonds4

About 7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 118710122) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID118710122
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(=O)c1ccc(OCc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1
InChIInChI=1S/C17H18N4O3S/c1-10(22)11-5-7-12(8-6-11)24-9-13-20-21-15(23)14(17(2,3)4)18-19-16(21)25-13/h5-8H,9H2,1-4H3
InChIKeyDCRDRLOPQKQVIS-UHFFFAOYSA-N
XLogP2.63
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 118710122) is 7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(=O)c1ccc(OCc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1.
What is the InChIKey of 7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is DCRDRLOPQKQVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-10(22)11-5-7-12(8-6-11)24-9-13-20-21-15(23)14(17(2,3)4)18-19-16(21)25-13/h5-8H,9H2,1-4H3.
What are the key properties of 7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 358.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-acetylphenoxy)methyl]-3-tert-butyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 118710122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).