2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

C15H16N6O2S — CID 1434102

IUPAC2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc3cc(C)nc(N)n23)c1
InChIInChI=1S/C15H16N6O2S/c1-9-6-12-19-20-15(21(12)14(16)17-9)24-8-13(22)18-10-4-3-5-11(7-10)23-2/h3-7H,8H2,1-2H3,(H2,16,17)(H,18,22)
InChIKeyOLSUPJRKPJAFBY-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.75
Rot. Bonds5

About 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 1434102) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID1434102
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc3cc(C)nc(N)n23)c1
InChIInChI=1S/C15H16N6O2S/c1-9-6-12-19-20-15(21(12)14(16)17-9)24-8-13(22)18-10-4-3-5-11(7-10)23-2/h3-7H,8H2,1-2H3,(H2,16,17)(H,18,22)
InChIKeyOLSUPJRKPJAFBY-UHFFFAOYSA-N
XLogP1.75
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 1434102) is 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nnc3cc(C)nc(N)n23)c1.
What is the InChIKey of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is OLSUPJRKPJAFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-9-6-12-19-20-15(21(12)14(16)17-9)24-8-13(22)18-10-4-3-5-11(7-10)23-2/h3-7H,8H2,1-2H3,(H2,16,17)(H,18,22).
What are the key properties of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 344.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 1434102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).