7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C15H18F3N5O2 — CID 136592816

IUPAC7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]c(C2CNCC2C(F)(F)F)nn2c(C3CCOCC3)ncc12
InChIInChI=1S/C15H18F3N5O2/c16-15(17,18)10-6-19-5-9(10)12-21-14(24)11-7-20-13(23(11)22-12)8-1-3-25-4-2-8/h7-10,19H,1-6H2,(H,21,22,24)
InChIKeyOGLQILXCYHQBAA-UHFFFAOYSA-N
MW357.34 g/mol
LogP1.18
Rot. Bonds2

About 7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136592816) has the molecular formula C15H18F3N5O2 and a molecular weight of 357.34 g/mol. Its IUPAC name is 7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136592816
Molecular FormulaC15H18F3N5O2
Molecular Weight357.34 g/mol
Exact Mass357.14
IUPAC Name7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=c1[nH]c(C2CNCC2C(F)(F)F)nn2c(C3CCOCC3)ncc12
InChIInChI=1S/C15H18F3N5O2/c16-15(17,18)10-6-19-5-9(10)12-21-14(24)11-7-20-13(23(11)22-12)8-1-3-25-4-2-8/h7-10,19H,1-6H2,(H,21,22,24)
InChIKeyOGLQILXCYHQBAA-UHFFFAOYSA-N
XLogP1.18
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136592816) is 7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is O=c1[nH]c(C2CNCC2C(F)(F)F)nn2c(C3CCOCC3)ncc12.
What is the InChIKey of 7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is OGLQILXCYHQBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O2/c16-15(17,18)10-6-19-5-9(10)12-21-14(24)11-7-20-13(23(11)22-12)8-1-3-25-4-2-8/h7-10,19H,1-6H2,(H,21,22,24).
What are the key properties of 7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 357.34 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-4-yl)-2-[4-(trifluoromethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136592816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).