N-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C14H20N6O2S — CID 2403738

IUPACN-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc(C)n2c(SCC(=O)NC(=O)NC(C)(C)C)nnc2n1
InChIInChI=1S/C14H20N6O2S/c1-8-6-9(2)20-11(15-8)18-19-13(20)23-7-10(21)16-12(22)17-14(3,4)5/h6H,7H2,1-5H3,(H2,16,17,21,22)
InChIKeyVGOMWUPUZWZVEZ-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.46
Rot. Bonds3

About N-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 2403738) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID2403738
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC NameN-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc(C)n2c(SCC(=O)NC(=O)NC(C)(C)C)nnc2n1
InChIInChI=1S/C14H20N6O2S/c1-8-6-9(2)20-11(15-8)18-19-13(20)23-7-10(21)16-12(22)17-14(3,4)5/h6H,7H2,1-5H3,(H2,16,17,21,22)
InChIKeyVGOMWUPUZWZVEZ-UHFFFAOYSA-N
XLogP1.46
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 2403738) is N-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cc(C)n2c(SCC(=O)NC(=O)NC(C)(C)C)nnc2n1.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is VGOMWUPUZWZVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-8-6-9(2)20-11(15-8)18-19-13(20)23-7-10(21)16-12(22)17-14(3,4)5/h6H,7H2,1-5H3,(H2,16,17,21,22).
What are the key properties of N-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 336.42 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2403738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).