2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile

C27H27N5O2 — CID 91405295

IUPAC2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile
SMILESCCCc1c(Cc2cccc(-c3ccccc3)c2C#N)c(=O)n(C2CCCOC2)c2ncnn12
InChIInChI=1S/C27H27N5O2/c1-2-8-25-23(15-20-11-6-13-22(24(20)16-28)19-9-4-3-5-10-19)26(33)31(21-12-7-14-34-17-21)27-29-18-30-32(25)27/h3-6,9-11,13,18,21H,2,7-8,12,14-15,17H2,1H3
InChIKeyVECUBEMSHJIDJV-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.32
Rot. Bonds6

About 2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile

2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile (PubChem CID 91405295) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile.

Molecular Properties

Compound Name2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile
PubChem CID91405295
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile
SMILESCCCc1c(Cc2cccc(-c3ccccc3)c2C#N)c(=O)n(C2CCCOC2)c2ncnn12
InChIInChI=1S/C27H27N5O2/c1-2-8-25-23(15-20-11-6-13-22(24(20)16-28)19-9-4-3-5-10-19)26(33)31(21-12-7-14-34-17-21)27-29-18-30-32(25)27/h3-6,9-11,13,18,21H,2,7-8,12,14-15,17H2,1H3
InChIKeyVECUBEMSHJIDJV-UHFFFAOYSA-N
XLogP4.32
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile?
The IUPAC name of 2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile (CID 91405295) is 2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile.
What is the SMILES notation for 2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile?
The canonical SMILES for 2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile is CCCc1c(Cc2cccc(-c3ccccc3)c2C#N)c(=O)n(C2CCCOC2)c2ncnn12.
What is the InChIKey of 2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile?
The InChIKey is VECUBEMSHJIDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-2-8-25-23(15-20-11-6-13-22(24(20)16-28)19-9-4-3-5-10-19)26(33)31(21-12-7-14-34-17-21)27-29-18-30-32(25)27/h3-6,9-11,13,18,21H,2,7-8,12,14-15,17H2,1H3.
What are the key properties of 2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile?
2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile has a molecular weight of 453.55 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxan-3-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]-6-phenylbenzonitrile is sourced from PubChem (CID 91405295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).