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

C14H16N6O3S — CID 135732044

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cc(C)on3)n12
InChIInChI=1S/C14H16N6O3S/c1-3-4-9-6-11(21)16-13-17-18-14(20(9)13)24-7-12(22)15-10-5-8(2)23-19-10/h5-6H,3-4,7H2,1-2H3,(H,15,19,22)(H,16,17,21)
InChIKeyVMWIJKABMKJBPZ-UHFFFAOYSA-N
MW348.39 g/mol
LogP1.40
Rot. Bonds6

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

N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135732044) has the molecular formula C14H16N6O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-propyl-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-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135732044
Molecular FormulaC14H16N6O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cc(C)on3)n12
InChIInChI=1S/C14H16N6O3S/c1-3-4-9-6-11(21)16-13-17-18-14(20(9)13)24-7-12(22)15-10-5-8(2)23-19-10/h5-6H,3-4,7H2,1-2H3,(H,15,19,22)(H,16,17,21)
InChIKeyVMWIJKABMKJBPZ-UHFFFAOYSA-N
XLogP1.40
TPSA118.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 51.40
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-[(7-oxo-5-propyl-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-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135732044) is N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-propyl-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-[(7-oxo-5-propyl-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-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3cc(C)on3)n12.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is VMWIJKABMKJBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3S/c1-3-4-9-6-11(21)16-13-17-18-14(20(9)13)24-7-12(22)15-10-5-8(2)23-19-10/h5-6H,3-4,7H2,1-2H3,(H,15,19,22)(H,16,17,21).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 348.39 g/mol, XLogP of 1.40, 6 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-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135732044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).