2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C17H14FN7O2S — CID 7118819

IUPAC2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)no1
InChIInChI=1S/C17H14FN7O2S/c1-10-6-13(23-27-10)21-14(26)8-28-17-15-16(19-9-20-17)25(24-22-15)7-11-2-4-12(18)5-3-11/h2-6,9H,7-8H2,1H3,(H,21,23,26)
InChIKeyXJHXMOHZQRVQPF-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.44
Rot. Bonds6

About 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 7118819) has the molecular formula C17H14FN7O2S and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID7118819
Molecular FormulaC17H14FN7O2S
Molecular Weight399.41 g/mol
Exact Mass399.09
IUPAC Name2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)no1
InChIInChI=1S/C17H14FN7O2S/c1-10-6-13(23-27-10)21-14(26)8-28-17-15-16(19-9-20-17)25(24-22-15)7-11-2-4-12(18)5-3-11/h2-6,9H,7-8H2,1H3,(H,21,23,26)
InChIKeyXJHXMOHZQRVQPF-UHFFFAOYSA-N
XLogP2.44
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 618401
N-(5-methyl-1,2-oxazol-3-yl)-2-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}sulfanyl)acetamide
CID 1173303
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 2889736
2-[(5-allyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 2889918
N-(5-Methyl-isoxazol-3-yl)-2-(9-propyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-butyramide
CID 2913979
2-[[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 651389
2-((1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 7199971
2-{[3-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}-N-(5-methylisoxazol-3-yl)acetamide
CID 3242682
2-((3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 3245448
2-{[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7217513
2-((1-(4-fluorophenyl)-4-methyl-1H-pyrazolo[3,4-d]pyridazin-7-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 30860876
2-((1-(4-fluorophenyl)-4-isopropyl-1H-pyrazolo[3,4-d]pyridazin-7-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 30860934

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 7118819) is 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)no1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is XJHXMOHZQRVQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN7O2S/c1-10-6-13(23-27-10)21-14(26)8-28-17-15-16(19-9-20-17)25(24-22-15)7-11-2-4-12(18)5-3-11/h2-6,9H,7-8H2,1H3,(H,21,23,26).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 399.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 7118819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).