4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile

C22H23N5O2 — CID 137299394

IUPAC4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(-n2nc(C3CCN(Cc4ccc(C#N)cc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C22H23N5O2/c1-29-20-8-6-19(7-9-20)27-22(28)24-21(25-27)18-10-12-26(13-11-18)15-17-4-2-16(14-23)3-5-17/h2-9,18H,10-13,15H2,1H3,(H,24,25,28)
InChIKeyUGOQDSASALBQNE-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.82
Rot. Bonds5

About 4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 137299394) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID137299394
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCOc1ccc(-n2nc(C3CCN(Cc4ccc(C#N)cc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C22H23N5O2/c1-29-20-8-6-19(7-9-20)27-22(28)24-21(25-27)18-10-12-26(13-11-18)15-17-4-2-16(14-23)3-5-17/h2-9,18H,10-13,15H2,1H3,(H,24,25,28)
InChIKeyUGOQDSASALBQNE-UHFFFAOYSA-N
XLogP2.82
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-(4-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299306
8-amino-2-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3(2H)-one
CID 137644190
2-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[4,3-a]pyrazine-3,8(2H,7H)-dione
CID 137644481
5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299335
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299435
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299468
5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299537
5-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137291230
Propiophenone, 3-(diethylamino)-, 4-(p-methoxyphenyl)semicarbazone, hydrochloride
CID 24843878
7-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134788354
2-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134791128
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299276

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile (CID 137299394) is 4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile is COc1ccc(-n2nc(C3CCN(Cc4ccc(C#N)cc4)CC3)[nH]c2=O)cc1.
What is the InChIKey of 4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is UGOQDSASALBQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-29-20-8-6-19(7-9-20)27-22(28)24-21(25-27)18-10-12-26(13-11-18)15-17-4-2-16(14-23)3-5-17/h2-9,18H,10-13,15H2,1H3,(H,24,25,28).
What are the key properties of 4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 389.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 137299394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).