N,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide

C14H16N6OS — CID 2801887

IUPACN,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide
SMILESCCN(CC)C(=O)CSc1nnc2nnc3ccccc3n12
InChIInChI=1S/C14H16N6OS/c1-3-19(4-2)12(21)9-22-14-18-17-13-16-15-10-7-5-6-8-11(10)20(13)14/h5-8H,3-4,9H2,1-2H3
InChIKeyZTMHLKABQGKOOD-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.63
Rot. Bonds5

About N,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide

N,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide (PubChem CID 2801887) has the molecular formula C14H16N6OS and a molecular weight of 316.39 g/mol. Its IUPAC name is N,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide
PubChem CID2801887
Molecular FormulaC14H16N6OS
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC NameN,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide
SMILESCCN(CC)C(=O)CSc1nnc2nnc3ccccc3n12
InChIInChI=1S/C14H16N6OS/c1-3-19(4-2)12(21)9-22-14-18-17-13-16-15-10-7-5-6-8-11(10)20(13)14/h5-8H,3-4,9H2,1-2H3
InChIKeyZTMHLKABQGKOOD-UHFFFAOYSA-N
XLogP1.63
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N,N-diethylacetamide
CID 3227411
N-benzyl-N-ethyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 18073934
N,N-diethyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071679
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N,N-diethylacetamide
CID 1470365
N,N-diethyl-2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 43814509
2-[[4-amino-5-(1,3-benzothiazol-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 7850987
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 4039533
N,N-diethyl-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 1155414
N,N-diethyl-2-(3-methoxy-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 664383
N,N-diethyl-2-(3-ethylquinolin-2-yl)sulfanylacetamide
CID 857646
2-[(5-amino-8-benzyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide
CID 1434095
N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071772

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide?
The IUPAC name of N,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide (CID 2801887) is N,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide.
What is the SMILES notation for N,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide?
The canonical SMILES for N,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide is CCN(CC)C(=O)CSc1nnc2nnc3ccccc3n12.
What is the InChIKey of N,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide?
The InChIKey is ZTMHLKABQGKOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6OS/c1-3-19(4-2)12(21)9-22-14-18-17-13-16-15-10-7-5-6-8-11(10)20(13)14/h5-8H,3-4,9H2,1-2H3.
What are the key properties of N,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide?
N,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide has a molecular weight of 316.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-([1,2,4]triazolo[3,4-c][1,2,4]benzotriazin-1-ylsulfanyl)acetamide is sourced from PubChem (CID 2801887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).