2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile

C22H19N5 — CID 10383445

IUPAC2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile
SMILESCCCc1ncn2ncnc2c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H19N5/c1-2-5-21-20(22-24-14-26-27(22)15-25-21)12-16-8-10-17(11-9-16)19-7-4-3-6-18(19)13-23/h3-4,6-11,14-15H,2,5,12H2,1H3
InChIKeyXABPEBHDCMJKEY-UHFFFAOYSA-N
MW353.43 g/mol
LogP4.21
Rot. Bonds5

About 2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile

2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile (PubChem CID 10383445) has the molecular formula C22H19N5 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile
PubChem CID10383445
Molecular FormulaC22H19N5
Molecular Weight353.43 g/mol
Exact Mass353.16
IUPAC Name2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile
SMILESCCCc1ncn2ncnc2c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H19N5/c1-2-5-21-20(22-24-14-26-27(22)15-25-21)12-16-8-10-17(11-9-16)19-7-4-3-6-18(19)13-23/h3-4,6-11,14-15H,2,5,12H2,1H3
InChIKeyXABPEBHDCMJKEY-UHFFFAOYSA-N
XLogP4.21
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(6-oxo-2,4-dipropyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135503723
2-[4-[(3-oxo-5,7-dipropyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile
CID 139638304
2-[4-[(2-ethyl-6-oxo-1-phenyl-4-propylpyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 57460356
2-[4-[[1-(2-hydroxyethyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 10385549
2-[4-[[4-(2,6-dimethyloxan-4-yl)-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 77166232
2-[4-[[4-chloro-2-(methoxymethyl)-6-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 10408172
2-[4-[[7-butyl-5-oxo-4-(4-oxocyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009033
2-[4-[[2-methyl-1-(2-methylprop-1-enyl)-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 59469496
propyl 3-[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclobutane-1-carboxylate
CID 67009019
2-[4-[[3-(methoxymethyl)-5-propyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]phenyl]benzonitrile
CID 10455208
2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135703306
2-[4-[[2-methyl-6-oxo-1-(4-propan-2-ylphenyl)-4-propylpyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460655

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile (CID 10383445) is 2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile is CCCc1ncn2ncnc2c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile?
The InChIKey is XABPEBHDCMJKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5/c1-2-5-21-20(22-24-14-26-27(22)15-25-21)12-16-8-10-17(11-9-16)19-7-4-3-6-18(19)13-23/h3-4,6-11,14-15H,2,5,12H2,1H3.
What are the key properties of 2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile?
2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile has a molecular weight of 353.43 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 10383445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).