3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide

C17H16F3N5O2 — CID 92611097

IUPAC3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide
SMILESCOCCC(=O)NCc1ccc(-c2ccnc3nc(C(F)(F)F)nn23)cc1
InChIInChI=1S/C17H16F3N5O2/c1-27-9-7-14(26)22-10-11-2-4-12(5-3-11)13-6-8-21-16-23-15(17(18,19)20)24-25(13)16/h2-6,8H,7,9-10H2,1H3,(H,22,26)
InChIKeyDLGFZALBUJDVEK-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.46
Rot. Bonds6

About 3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide

3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide (PubChem CID 92611097) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is 3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide
PubChem CID92611097
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Name3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide
SMILESCOCCC(=O)NCc1ccc(-c2ccnc3nc(C(F)(F)F)nn23)cc1
InChIInChI=1S/C17H16F3N5O2/c1-27-9-7-14(26)22-10-11-2-4-12(5-3-11)13-6-8-21-16-23-15(17(18,19)20)24-25(13)16/h2-6,8H,7,9-10H2,1H3,(H,22,26)
InChIKeyDLGFZALBUJDVEK-UHFFFAOYSA-N
XLogP2.46
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide?
The IUPAC name of 3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide (CID 92611097) is 3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide.
What is the SMILES notation for 3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide?
The canonical SMILES for 3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide is COCCC(=O)NCc1ccc(-c2ccnc3nc(C(F)(F)F)nn23)cc1.
What is the InChIKey of 3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide?
The InChIKey is DLGFZALBUJDVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c1-27-9-7-14(26)22-10-11-2-4-12(5-3-11)13-6-8-21-16-23-15(17(18,19)20)24-25(13)16/h2-6,8H,7,9-10H2,1H3,(H,22,26).
What are the key properties of 3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide?
3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide has a molecular weight of 379.34 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 92611097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).