3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

C16H17F3N4O — CID 51505752

IUPAC3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
SMILESCOC[C@@H]1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C16H17F3N4O/c1-24-10-11-6-7-23(9-11)15-21-14(8-20-22-15)12-2-4-13(5-3-12)16(17,18)19/h2-5,8,11H,6-7,9-10H2,1H3/t11-/m1/s1
InChIKeyOQDVZHVWTALKLT-LLVKDONJSA-N
MW338.33 g/mol
LogP3.03
Rot. Bonds4

About 3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine

3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine (PubChem CID 51505752) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine.

Molecular Properties

Compound Name3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
PubChem CID51505752
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
SMILESCOC[C@@H]1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C16H17F3N4O/c1-24-10-11-6-7-23(9-11)15-21-14(8-20-22-15)12-2-4-13(5-3-12)16(17,18)19/h2-5,8,11H,6-7,9-10H2,1H3/t11-/m1/s1
InChIKeyOQDVZHVWTALKLT-LLVKDONJSA-N
XLogP3.03
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The IUPAC name of 3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine (CID 51505752) is 3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine.
What is the SMILES notation for 3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The canonical SMILES for 3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine is COC[C@@H]1CCN(c2nncc(-c3ccc(C(F)(F)F)cc3)n2)C1.
What is the InChIKey of 3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
The InChIKey is OQDVZHVWTALKLT-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-24-10-11-6-7-23(9-11)15-21-14(8-20-22-15)12-2-4-13(5-3-12)16(17,18)19/h2-5,8,11H,6-7,9-10H2,1H3/t11-/m1/s1.
What are the key properties of 3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine?
3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine has a molecular weight of 338.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazine is sourced from PubChem (CID 51505752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).