2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

C30H24FN5O2 — CID 67009035

IUPAC2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(=O)c2ccc(F)cc2)c2ncnn12
InChIInChI=1S/C30H24FN5O2/c1-2-5-27-26(16-20-8-10-21(11-9-20)25-7-4-3-6-23(25)17-32)29(38)35(30-33-19-34-36(27)30)18-28(37)22-12-14-24(31)15-13-22/h3-4,6-15,19H,2,5,16,18H2,1H3
InChIKeyBUOHVNXILIXVNR-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.99
Rot. Bonds8

About 2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67009035) has the molecular formula C30H24FN5O2 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
PubChem CID67009035
Molecular FormulaC30H24FN5O2
Molecular Weight505.55 g/mol
Exact Mass505.19
IUPAC Name2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(=O)c2ccc(F)cc2)c2ncnn12
InChIInChI=1S/C30H24FN5O2/c1-2-5-27-26(16-20-8-10-21(11-9-20)25-7-4-3-6-23(25)17-32)29(38)35(30-33-19-34-36(27)30)18-28(37)22-12-14-24(31)15-13-22/h3-4,6-15,19H,2,5,16,18H2,1H3
InChIKeyBUOHVNXILIXVNR-UHFFFAOYSA-N
XLogP4.99
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67009035) is 2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(CC(=O)c2ccc(F)cc2)c2ncnn12.
What is the InChIKey of 2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The InChIKey is BUOHVNXILIXVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O2/c1-2-5-27-26(16-20-8-10-21(11-9-20)25-7-4-3-6-23(25)17-32)29(38)35(30-33-19-34-36(27)30)18-28(37)22-12-14-24(31)15-13-22/h3-4,6-15,19H,2,5,16,18H2,1H3.
What are the key properties of 2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 505.55 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2-(4-fluorophenyl)-2-oxoethyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67009035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).