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

C16H17N5O2S — CID 705001

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C16H17N5O2S/c1-10-8-11(2)21-15(17-10)19-20-16(21)24-9-14(22)18-12-4-6-13(23-3)7-5-12/h4-8H,9H2,1-3H3,(H,18,22)
InChIKeyNKGUIPQGBIMABO-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.48
Rot. Bonds5

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

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 705001) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID705001
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C16H17N5O2S/c1-10-8-11(2)21-15(17-10)19-20-16(21)24-9-14(22)18-12-4-6-13(23-3)7-5-12/h4-8H,9H2,1-3H3,(H,18,22)
InChIKeyNKGUIPQGBIMABO-UHFFFAOYSA-N
XLogP2.48
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 705001) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc3nc(C)cc(C)n23)cc1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is NKGUIPQGBIMABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-10-8-11(2)21-15(17-10)19-20-16(21)24-9-14(22)18-12-4-6-13(23-3)7-5-12/h4-8H,9H2,1-3H3,(H,18,22).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 343.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 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-a]pyrimidin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 705001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).