3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile

C19H11F3N6O — CID 151510494

IUPAC3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2cc3nc(C(O)c4c(F)cccc4F)nn3c(N)n2)c1F
InChIInChI=1S/C19H11F3N6O/c20-11-5-2-6-12(21)15(11)17(29)18-26-14-7-13(25-19(24)28(14)27-18)10-4-1-3-9(8-23)16(10)22/h1-7,17,29H,(H2,24,25)
InChIKeyPSIZASRGFVKTTQ-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.74
Rot. Bonds3

About 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile

3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile (PubChem CID 151510494) has the molecular formula C19H11F3N6O and a molecular weight of 396.33 g/mol. Its IUPAC name is 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile
PubChem CID151510494
Molecular FormulaC19H11F3N6O
Molecular Weight396.33 g/mol
Exact Mass396.09
IUPAC Name3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2cc3nc(C(O)c4c(F)cccc4F)nn3c(N)n2)c1F
InChIInChI=1S/C19H11F3N6O/c20-11-5-2-6-12(21)15(11)17(29)18-26-14-7-13(25-19(24)28(14)27-18)10-4-1-3-9(8-23)16(10)22/h1-7,17,29H,(H2,24,25)
InChIKeyPSIZASRGFVKTTQ-UHFFFAOYSA-N
XLogP2.74
TPSA113.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile (CID 151510494) is 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile is N#Cc1cccc(-c2cc3nc(C(O)c4c(F)cccc4F)nn3c(N)n2)c1F.
What is the InChIKey of 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile?
The InChIKey is PSIZASRGFVKTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N6O/c20-11-5-2-6-12(21)15(11)17(29)18-26-14-7-13(25-19(24)28(14)27-18)10-4-1-3-9(8-23)16(10)22/h1-7,17,29H,(H2,24,25).
What are the key properties of 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile?
3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile has a molecular weight of 396.33 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 151510494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).