4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

C24H21N5O2 — CID 16749443

IUPAC4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESCOc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)ccc1OCc1ccccc1
InChIInChI=1S/C24H21N5O2/c1-30-24-13-21(9-12-23(24)31-16-20-5-3-2-4-6-20)15-29(28-17-26-27-18-28)22-10-7-19(14-25)8-11-22/h2-13,17-18H,15-16H2,1H3
InChIKeyVMJUMIWSVAYPKU-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.21
Rot. Bonds8

About 4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile (PubChem CID 16749443) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
PubChem CID16749443
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESCOc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)ccc1OCc1ccccc1
InChIInChI=1S/C24H21N5O2/c1-30-24-13-21(9-12-23(24)31-16-20-5-3-2-4-6-20)15-29(28-17-26-27-18-28)22-10-7-19(14-25)8-11-22/h2-13,17-18H,15-16H2,1H3
InChIKeyVMJUMIWSVAYPKU-UHFFFAOYSA-N
XLogP4.21
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile
CID 16749021
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 29352136
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
N-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 2845777
3-methoxy-4-[(4-pyrazol-1-ylphenyl)methoxy]benzonitrile
CID 17499743
4-(iodomethyl)-2-methoxy-1-phenylmethoxybenzene
CID 11164050
4-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]methyl]benzonitrile
CID 26054579
2-(3-methoxy-4-phenylmethoxyphenyl)ethylazanium chloride
CID 2752224
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 67504312
2-[(4S)-4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 31609262
(2S)-2-[[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]methyl]pentanedinitrile
CID 39963671

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile (CID 16749443) is 4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile is COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)ccc1OCc1ccccc1.
What is the InChIKey of 4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The InChIKey is VMJUMIWSVAYPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-30-24-13-21(9-12-23(24)31-16-20-5-3-2-4-6-20)15-29(28-17-26-27-18-28)22-10-7-19(14-25)8-11-22/h2-13,17-18H,15-16H2,1H3.
What are the key properties of 4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile has a molecular weight of 411.47 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 16749443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).