4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile

C19H15N5O2 — CID 3452481

IUPAC4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(C3CC(=O)Nc4ncnn43)c2)cc1
InChIInChI=1S/C19H15N5O2/c20-10-13-4-6-14(7-5-13)11-26-16-3-1-2-15(8-16)17-9-18(25)23-19-21-12-22-24(17)19/h1-8,12,17H,9,11H2,(H,21,22,23,25)
InChIKeyBMTCLANNNXRXPH-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.66
Rot. Bonds4

About 4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile

4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile (PubChem CID 3452481) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile
PubChem CID3452481
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2cccc(C3CC(=O)Nc4ncnn43)c2)cc1
InChIInChI=1S/C19H15N5O2/c20-10-13-4-6-14(7-5-13)11-26-16-3-1-2-15(8-16)17-9-18(25)23-19-21-12-22-24(17)19/h1-8,12,17H,9,11H2,(H,21,22,23,25)
InChIKeyBMTCLANNNXRXPH-UHFFFAOYSA-N
XLogP2.66
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-methoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]methyl]benzonitrile
CID 137094201
(7S)-7-(4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129416
7-(3-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4308185
(7R)-7-[4-[(3-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094260
N-benzyl-2-[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide
CID 3879261
(7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094232
(7S)-7-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042744
7-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 3638107
(7R)-7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137045202
(7R)-7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093716
N-(4-bromo-2-fluorophenyl)-2-[3-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137168138
(7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042803

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile (CID 3452481) is 4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2cccc(C3CC(=O)Nc4ncnn43)c2)cc1.
What is the InChIKey of 4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile?
The InChIKey is BMTCLANNNXRXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c20-10-13-4-6-14(7-5-13)11-26-16-3-1-2-15(8-16)17-9-18(25)23-19-21-12-22-24(17)19/h1-8,12,17H,9,11H2,(H,21,22,23,25).
What are the key properties of 4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile?
4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile has a molecular weight of 345.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 3452481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).