2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

C28H28FN5OS — CID 67008427

IUPAC2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCSCC2)c2nc(C)nn12
InChIInChI=1S/C28H28FN5OS/c1-3-6-26-24(15-20-10-9-19(16-25(20)29)23-8-5-4-7-21(23)17-30)27(35)33(22-11-13-36-14-12-22)28-31-18(2)32-34(26)28/h4-5,7-10,16,22H,3,6,11-15H2,1-2H3
InChIKeyGFJDLEZTUHBSHG-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.49
Rot. Bonds6

About 2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (PubChem CID 67008427) has the molecular formula C28H28FN5OS and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
PubChem CID67008427
Molecular FormulaC28H28FN5OS
Molecular Weight501.63 g/mol
Exact Mass501.20
IUPAC Name2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
SMILESCCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCSCC2)c2nc(C)nn12
InChIInChI=1S/C28H28FN5OS/c1-3-6-26-24(15-20-10-9-19(16-25(20)29)23-8-5-4-7-21(23)17-30)27(35)33(22-11-13-36-14-12-22)28-31-18(2)32-34(26)28/h4-5,7-10,16,22H,3,6,11-15H2,1-2H3
InChIKeyGFJDLEZTUHBSHG-UHFFFAOYSA-N
XLogP5.49
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile (CID 67008427) is 2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCSCC2)c2nc(C)nn12.
What is the InChIKey of 2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
The InChIKey is GFJDLEZTUHBSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5OS/c1-3-6-26-24(15-20-10-9-19(16-25(20)29)23-8-5-4-7-21(23)17-30)27(35)33(22-11-13-36-14-12-22)28-31-18(2)32-34(26)28/h4-5,7-10,16,22H,3,6,11-15H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile?
2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile has a molecular weight of 501.63 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[2-methyl-5-oxo-7-propyl-4-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 67008427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).