2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

C17H16F3N5O3 — CID 150234341

IUPAC2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESCc1ccnc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n12
InChIInChI=1S/C17H16F3N5O3/c1-10-7-8-21-15-23-24(16(27)25(10)15)9-14(26)22-11(2)12-3-5-13(6-4-12)28-17(18,19)20/h3-8,11H,9H2,1-2H3,(H,22,26)/t11-/m0/s1
InChIKeyFWEDKOLTMKDRSW-NSHDSACASA-N
MW395.34 g/mol
LogP1.98
Rot. Bonds5

About 2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (PubChem CID 150234341) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is 2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
PubChem CID150234341
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC Name2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESCc1ccnc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n12
InChIInChI=1S/C17H16F3N5O3/c1-10-7-8-21-15-23-24(16(27)25(10)15)9-14(26)22-11(2)12-3-5-13(6-4-12)28-17(18,19)20/h3-8,11H,9H2,1-2H3,(H,22,26)/t11-/m0/s1
InChIKeyFWEDKOLTMKDRSW-NSHDSACASA-N
XLogP1.98
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The IUPAC name of 2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (CID 150234341) is 2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is Cc1ccnc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n12.
What is the InChIKey of 2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The InChIKey is FWEDKOLTMKDRSW-NSHDSACASA-N. The full InChI is InChI=1S/C17H16F3N5O3/c1-10-7-8-21-15-23-24(16(27)25(10)15)9-14(26)22-11(2)12-3-5-13(6-4-12)28-17(18,19)20/h3-8,11H,9H2,1-2H3,(H,22,26)/t11-/m0/s1.
What are the key properties of 2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide has a molecular weight of 395.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 150234341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).