N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C13H19N5O2S — CID 136637022

IUPACN,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCc1cc(=O)[nH]c2nnc(SCC(=O)N(CC)CC)n12
InChIInChI=1S/C13H19N5O2S/c1-4-9-7-10(19)14-12-15-16-13(18(9)12)21-8-11(20)17(5-2)6-3/h7H,4-6,8H2,1-3H3,(H,14,15,19)
InChIKeyWTWBHSOUQMVNOL-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.94
Rot. Bonds6

About N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 136637022) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID136637022
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC NameN,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCc1cc(=O)[nH]c2nnc(SCC(=O)N(CC)CC)n12
InChIInChI=1S/C13H19N5O2S/c1-4-9-7-10(19)14-12-15-16-13(18(9)12)21-8-11(20)17(5-2)6-3/h7H,4-6,8H2,1-3H3,(H,14,15,19)
InChIKeyWTWBHSOUQMVNOL-UHFFFAOYSA-N
XLogP0.94
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136637041
ethyl 2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetate
CID 135732057
N-(4-acetylphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136636987
2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 136637020
2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 136636964
methyl 4-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]benzoate
CID 136637046
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135938311
N-(2,5-dimethoxyphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 136636974
ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 135986199
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732097
5-propyl-3-prop-2-ynylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732017
2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide
CID 1434092

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 136637022) is N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is CCc1cc(=O)[nH]c2nnc(SCC(=O)N(CC)CC)n12.
What is the InChIKey of N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is WTWBHSOUQMVNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-4-9-7-10(19)14-12-15-16-13(18(9)12)21-8-11(20)17(5-2)6-3/h7H,4-6,8H2,1-3H3,(H,14,15,19).
What are the key properties of N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 309.40 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 136637022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).