2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile

C26H19N5O2 — CID 133064672

IUPAC2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(CNc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1
InChIInChI=1S/C26H19N5O2/c27-14-19-8-4-5-9-20(19)16-31-17-22(29-30-31)15-28-21-10-11-25-23(12-21)24(32)13-26(33-25)18-6-2-1-3-7-18/h1-13,17,28H,15-16H2
InChIKeyWGECYDYLVZBXPG-UHFFFAOYSA-N
MW433.47 g/mol
LogP4.58
Rot. Bonds6

About 2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile

2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile (PubChem CID 133064672) has the molecular formula C26H19N5O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile
PubChem CID133064672
Molecular FormulaC26H19N5O2
Molecular Weight433.47 g/mol
Exact Mass433.15
IUPAC Name2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1cc(CNc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1
InChIInChI=1S/C26H19N5O2/c27-14-19-8-4-5-9-20(19)16-31-17-22(29-30-31)15-28-21-10-11-25-23(12-21)24(32)13-26(33-25)18-6-2-1-3-7-18/h1-13,17,28H,15-16H2
InChIKeyWGECYDYLVZBXPG-UHFFFAOYSA-N
XLogP4.58
TPSA96.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-((1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)benzamide (Az1k1)
CID 123131725
3-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-phenylpropanamide (Az1k4)
CID 123131728
3-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-(p-tolyl)propanamide (Az1k5)
CID 123131729
N-(4-fluorophenyl)-3-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)propanamide (Az1k6)
CID 123131730
5-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-phenylpentanamide (Az1k8)
CID 123131731
5-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-(p-tolyl)pentanamide (Az1k9)
CID 123131732
N-(4-fluorophenyl)-5-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)pentanamide (Az1k10)
CID 123131733
6-((5-(((4-fluorophenyl)amino)methyl)-1H-1,2,3-triazol-1-yl)methyl)-2-phenyl-4H-chromen-4-one (Az1k19)
CID 123131750
2-[[4-[(2-Formylphenoxy)methyl]triazol-1-yl]methyl]benzonitrile
CID 168291529
2-phenyl-6-((5-((phenylamino)methyl)-1H-1,2,3-triazol-1-yl)methyl)-4H-chromen-4-one (Az1k17)
CID 123131748
2-phenyl-6-((5-((p-tolylamino)methyl)-1H-1,2,3-triazol-1-yl)methyl)-4H-chromen-4-one (Az1k18)
CID 123131749
2-[4-[2-[2-[2-[4-(Anilinomethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-4-one
CID 145981501

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile (CID 133064672) is 2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1cc(CNc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1.
What is the InChIKey of 2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is WGECYDYLVZBXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2/c27-14-19-8-4-5-9-20(19)16-31-17-22(29-30-31)15-28-21-10-11-25-23(12-21)24(32)13-26(33-25)18-6-2-1-3-7-18/h1-13,17,28H,15-16H2.
What are the key properties of 2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile?
2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 433.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(4-oxo-2-phenylchromen-6-yl)amino]methyl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 133064672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).