7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C16H16FN5O — CID 136592902

IUPAC7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CNCC1c1nn2c(-c3ccc(F)cc3)ncc2c(=O)[nH]1
InChIInChI=1S/C16H16FN5O/c1-9-6-18-7-12(9)14-20-16(23)13-8-19-15(22(13)21-14)10-2-4-11(17)5-3-10/h2-5,8-9,12,18H,6-7H2,1H3,(H,20,21,23)
InChIKeyZHJBXSDCTBCQPI-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.55
Rot. Bonds2

About 7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136592902) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136592902
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CNCC1c1nn2c(-c3ccc(F)cc3)ncc2c(=O)[nH]1
InChIInChI=1S/C16H16FN5O/c1-9-6-18-7-12(9)14-20-16(23)13-8-19-15(22(13)21-14)10-2-4-11(17)5-3-10/h2-5,8-9,12,18H,6-7H2,1H3,(H,20,21,23)
InChIKeyZHJBXSDCTBCQPI-UHFFFAOYSA-N
XLogP1.55
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136592902) is 7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CNCC1c1nn2c(-c3ccc(F)cc3)ncc2c(=O)[nH]1.
What is the InChIKey of 7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is ZHJBXSDCTBCQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O/c1-9-6-18-7-12(9)14-20-16(23)13-8-19-15(22(13)21-14)10-2-4-11(17)5-3-10/h2-5,8-9,12,18H,6-7H2,1H3,(H,20,21,23).
What are the key properties of 7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 313.34 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136592902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).