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

C12H12N6O3S — CID 135622415

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc3[nH]c(=O)cc(C)n23)no1
InChIInChI=1S/C12H12N6O3S/c1-6-3-9(19)14-11-15-16-12(18(6)11)22-5-10(20)13-8-4-7(2)21-17-8/h3-4H,5H2,1-2H3,(H,13,17,20)(H,14,15,19)
InChIKeyHZWDWABVYGJSQF-UHFFFAOYSA-N
MW320.33 g/mol
LogP0.75
Rot. Bonds4

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

N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135622415) has the molecular formula C12H12N6O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135622415
Molecular FormulaC12H12N6O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2nnc3[nH]c(=O)cc(C)n23)no1
InChIInChI=1S/C12H12N6O3S/c1-6-3-9(19)14-11-15-16-12(18(6)11)22-5-10(20)13-8-4-7(2)21-17-8/h3-4H,5H2,1-2H3,(H,13,17,20)(H,14,15,19)
InChIKeyHZWDWABVYGJSQF-UHFFFAOYSA-N
XLogP0.75
TPSA118.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135622415) is N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nnc3[nH]c(=O)cc(C)n23)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is HZWDWABVYGJSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3S/c1-6-3-9(19)14-11-15-16-12(18(6)11)22-5-10(20)13-8-4-7(2)21-17-8/h3-4H,5H2,1-2H3,(H,13,17,20)(H,14,15,19).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 320.33 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135622415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).