4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

C24H20ClN5O2 — CID 16749548

IUPAC4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESCOc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C24H20ClN5O2/c1-31-23-12-20(11-22(25)24(23)32-15-19-5-3-2-4-6-19)14-30(29-16-27-28-17-29)21-9-7-18(13-26)8-10-21/h2-12,16-17H,14-15H2,1H3
InChIKeyQJUXYXXFTHELGK-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.86
Rot. Bonds8

About 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile

4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile (PubChem CID 16749548) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
PubChem CID16749548
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC Name4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESCOc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C24H20ClN5O2/c1-31-23-12-20(11-22(25)24(23)32-15-19-5-3-2-4-6-19)14-30(29-16-27-28-17-29)21-9-7-18(13-26)8-10-21/h2-12,16-17H,14-15H2,1H3
InChIKeyQJUXYXXFTHELGK-UHFFFAOYSA-N
XLogP4.86
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile (CID 16749548) is 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile is COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
The InChIKey is QJUXYXXFTHELGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2/c1-31-23-12-20(11-22(25)24(23)32-15-19-5-3-2-4-6-19)14-30(29-16-27-28-17-29)21-9-7-18(13-26)8-10-21/h2-12,16-17H,14-15H2,1H3.
What are the key properties of 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile?
4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile has a molecular weight of 445.91 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 16749548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).