4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile

C18H19N5O3 — CID 167921823

IUPAC4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile
SMILESCCCc1cc(=O)n2c(n1)nc(OC)n2CCOc1ccc(C#N)cc1
InChIInChI=1S/C18H19N5O3/c1-3-4-14-11-16(24)23-17(20-14)21-18(25-2)22(23)9-10-26-15-7-5-13(12-19)6-8-15/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyDUVZGLYPPLRHPR-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.80
Rot. Bonds7

About 4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile

4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile (PubChem CID 167921823) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile
PubChem CID167921823
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile
SMILESCCCc1cc(=O)n2c(n1)nc(OC)n2CCOc1ccc(C#N)cc1
InChIInChI=1S/C18H19N5O3/c1-3-4-14-11-16(24)23-17(20-14)21-18(25-2)22(23)9-10-26-15-7-5-13(12-19)6-8-15/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyDUVZGLYPPLRHPR-UHFFFAOYSA-N
XLogP1.80
TPSA94.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile with MolForge

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Related Compounds

5-ethyl-1-[(4-ethylphenyl)methyl]-2-methoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 167791839
4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 7283191
4-[2-(3-methoxy-6-oxopyridazin-1-yl)ethoxy]benzonitrile
CID 105061774
3-[2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 79369826
4-[2-[4-methyl-2,5-dioxo-4-(4-propylphenyl)imidazolidin-1-yl]ethoxy]benzonitrile
CID 46815424
4-methoxy(13C)benzonitrile
CID 175991125
4-decoxybenzonitrile
CID 19021371
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
2-(4-methoxyphenyl)-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 1084420
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
CID 7670851
2-[2-(4-methoxyphenoxy)ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 82163922
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 9398842

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile (CID 167921823) is 4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile is CCCc1cc(=O)n2c(n1)nc(OC)n2CCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile?
The InChIKey is DUVZGLYPPLRHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-3-4-14-11-16(24)23-17(20-14)21-18(25-2)22(23)9-10-26-15-7-5-13(12-19)6-8-15/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile?
4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile has a molecular weight of 353.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxy-7-oxo-5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 167921823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).