2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide

C13H18N6O2S — CID 42960229

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nnc2cc(C)nc(C)n12
InChIInChI=1S/C13H18N6O2S/c1-5-14-12(21)16-11(20)8(3)22-13-18-17-10-6-7(2)15-9(4)19(10)13/h6,8H,5H2,1-4H3,(H2,14,16,20,21)
InChIKeyHJXBMGQJUASZDI-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.07
Rot. Bonds4

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide (PubChem CID 42960229) has the molecular formula C13H18N6O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
PubChem CID42960229
Molecular FormulaC13H18N6O2S
Molecular Weight322.39 g/mol
Exact Mass322.12
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
SMILESCCNC(=O)NC(=O)C(C)Sc1nnc2cc(C)nc(C)n12
InChIInChI=1S/C13H18N6O2S/c1-5-14-12(21)16-11(20)8(3)22-13-18-17-10-6-7(2)15-9(4)19(10)13/h6,8H,5H2,1-4H3,(H2,14,16,20,21)
InChIKeyHJXBMGQJUASZDI-UHFFFAOYSA-N
XLogP1.07
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 46480365
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 46435734
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 60732683
N-(ethylcarbamoyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3271619
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 2530649
methyl (2R)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]hexanoate
CID 95636275
ethyl 2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]propanoylamino]-5-phenylthiophene-3-carboxylate
CID 55665150
N-ethyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 18199075
2-[[6-(dimethylsulfamoyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 75468172
N-(ethylcarbamoyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 42971161
N-(ethylcarbamoyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 42923555
(2S)-N-(ethylcarbamoyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8892466

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide (CID 42960229) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide is CCNC(=O)NC(=O)C(C)Sc1nnc2cc(C)nc(C)n12.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide?
The InChIKey is HJXBMGQJUASZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S/c1-5-14-12(21)16-11(20)8(3)22-13-18-17-10-6-7(2)15-9(4)19(10)13/h6,8H,5H2,1-4H3,(H2,14,16,20,21).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide has a molecular weight of 322.39 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide is sourced from PubChem (CID 42960229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).