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

C16H16FN5OS — CID 757656

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1cc(C)n2nc(SCC(=O)NCc3ccc(F)cc3)nc2n1
InChIInChI=1S/C16H16FN5OS/c1-10-7-11(2)22-15(19-10)20-16(21-22)24-9-14(23)18-8-12-3-5-13(17)6-4-12/h3-7H,8-9H2,1-2H3,(H,18,23)
InChIKeyHTECJJVNPYWTFH-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.29
Rot. Bonds5

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

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 757656) has the molecular formula C16H16FN5OS and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID757656
Molecular FormulaC16H16FN5OS
Molecular Weight345.40 g/mol
Exact Mass345.11
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1cc(C)n2nc(SCC(=O)NCc3ccc(F)cc3)nc2n1
InChIInChI=1S/C16H16FN5OS/c1-10-7-11(2)22-15(19-10)20-16(21-22)24-9-14(23)18-8-12-3-5-13(17)6-4-12/h3-7H,8-9H2,1-2H3,(H,18,23)
InChIKeyHTECJJVNPYWTFH-UHFFFAOYSA-N
XLogP2.29
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 757656) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1cc(C)n2nc(SCC(=O)NCc3ccc(F)cc3)nc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is HTECJJVNPYWTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5OS/c1-10-7-11(2)22-15(19-10)20-16(21-22)24-9-14(23)18-8-12-3-5-13(17)6-4-12/h3-7H,8-9H2,1-2H3,(H,18,23).
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 345.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 757656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).