2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide

C16H17N5O2S2 — CID 45135720

IUPAC2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide
SMILESCC(C)(C)c1nnc2sc(SCC(=O)Nc3ccccc3)nn2c1=O
InChIInChI=1S/C16H17N5O2S2/c1-16(2,3)12-13(23)21-14(19-18-12)25-15(20-21)24-9-11(22)17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,17,22)
InChIKeyWFSARXZPHTYMMV-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.57
Rot. Bonds4

About 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide

2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide (PubChem CID 45135720) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide
PubChem CID45135720
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC Name2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide
SMILESCC(C)(C)c1nnc2sc(SCC(=O)Nc3ccccc3)nn2c1=O
InChIInChI=1S/C16H17N5O2S2/c1-16(2,3)12-13(23)21-14(19-18-12)25-15(20-21)24-9-11(22)17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,17,22)
InChIKeyWFSARXZPHTYMMV-UHFFFAOYSA-N
XLogP2.57
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide (CID 45135720) is 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide is CC(C)(C)c1nnc2sc(SCC(=O)Nc3ccccc3)nn2c1=O.
What is the InChIKey of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is WFSARXZPHTYMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-16(2,3)12-13(23)21-14(19-18-12)25-15(20-21)24-9-11(22)17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,17,22).
What are the key properties of 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide?
2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 375.48 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 45135720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).