N-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide

C16H17N5O2S2 — CID 51653287

IUPACN-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
SMILESCCc1nnc2sc(SCC(=O)Nc3cc(C)ccc3C)nn2c1=O
InChIInChI=1S/C16H17N5O2S2/c1-4-11-14(23)21-15(19-18-11)25-16(20-21)24-8-13(22)17-12-7-9(2)5-6-10(12)3/h5-7H,4,8H2,1-3H3,(H,17,22)
InChIKeyBQDWZEBHYHXDGA-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.46
Rot. Bonds5

About N-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide

N-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide (PubChem CID 51653287) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
PubChem CID51653287
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC NameN-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
SMILESCCc1nnc2sc(SCC(=O)Nc3cc(C)ccc3C)nn2c1=O
InChIInChI=1S/C16H17N5O2S2/c1-4-11-14(23)21-15(19-18-11)25-16(20-21)24-8-13(22)17-12-7-9(2)5-6-10(12)3/h5-7H,4,8H2,1-3H3,(H,17,22)
InChIKeyBQDWZEBHYHXDGA-UHFFFAOYSA-N
XLogP2.46
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide (CID 51653287) is N-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide is CCc1nnc2sc(SCC(=O)Nc3cc(C)ccc3C)nn2c1=O.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
The InChIKey is BQDWZEBHYHXDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-4-11-14(23)21-15(19-18-11)25-16(20-21)24-8-13(22)17-12-7-9(2)5-6-10(12)3/h5-7H,4,8H2,1-3H3,(H,17,22).
What are the key properties of N-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
N-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide has a molecular weight of 375.48 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[(3-ethyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide is sourced from PubChem (CID 51653287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).