3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C17H18N4O3S2 — CID 659938

IUPAC3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCOc1ccc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1
InChIInChI=1S/C17H18N4O3S2/c1-17(2,3)13-14(23)21-15(19-18-13)26-16(20-21)25-9-12(22)10-5-7-11(24-4)8-6-10/h5-8H,9H2,1-4H3
InChIKeyRUTRAHBESVIVOH-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.83
Rot. Bonds5

About 3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 659938) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID659938
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCOc1ccc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1
InChIInChI=1S/C17H18N4O3S2/c1-17(2,3)13-14(23)21-15(19-18-13)26-16(20-21)25-9-12(22)10-5-7-11(24-4)8-6-10/h5-8H,9H2,1-4H3
InChIKeyRUTRAHBESVIVOH-UHFFFAOYSA-N
XLogP2.83
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 659938) is 3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is COc1ccc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1.
What is the InChIKey of 3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is RUTRAHBESVIVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-17(2,3)13-14(23)21-15(19-18-13)26-16(20-21)25-9-12(22)10-5-7-11(24-4)8-6-10/h5-8H,9H2,1-4H3.
What are the key properties of 3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 390.49 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 659938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).