N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide

C25H24N4O2 — CID 4865564

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide
SMILESCCc1ccc(OCc2ccc(C(=O)Nc3ncn(Cc4ccccc4)n3)cc2)cc1
InChIInChI=1S/C25H24N4O2/c1-2-19-10-14-23(15-11-19)31-17-21-8-12-22(13-9-21)24(30)27-25-26-18-29(28-25)16-20-6-4-3-5-7-20/h3-15,18H,2,16-17H2,1H3,(H,27,28,30)
InChIKeyXYYHSQGIWSBCHJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.72
Rot. Bonds8

About N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide

N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide (PubChem CID 4865564) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide
PubChem CID4865564
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide
SMILESCCc1ccc(OCc2ccc(C(=O)Nc3ncn(Cc4ccccc4)n3)cc2)cc1
InChIInChI=1S/C25H24N4O2/c1-2-19-10-14-23(15-11-19)31-17-21-8-12-22(13-9-21)24(30)27-25-26-18-29(28-25)16-20-6-4-3-5-7-20/h3-15,18H,2,16-17H2,1H3,(H,27,28,30)
InChIKeyXYYHSQGIWSBCHJ-UHFFFAOYSA-N
XLogP4.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide (CID 4865564) is N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide is CCc1ccc(OCc2ccc(C(=O)Nc3ncn(Cc4ccccc4)n3)cc2)cc1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide?
The InChIKey is XYYHSQGIWSBCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-2-19-10-14-23(15-11-19)31-17-21-8-12-22(13-9-21)24(30)27-25-26-18-29(28-25)16-20-6-4-3-5-7-20/h3-15,18H,2,16-17H2,1H3,(H,27,28,30).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide has a molecular weight of 412.49 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-4-[(4-ethylphenoxy)methyl]benzamide is sourced from PubChem (CID 4865564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).