N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide

C18H18N4O2 — CID 46885864

IUPACN-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1
InChIInChI=1S/C18H18N4O2/c1-14(23)19-11-16-13-22(21-20-16)12-15-6-5-9-18(10-15)24-17-7-3-2-4-8-17/h2-10,13H,11-12H2,1H3,(H,19,23)
InChIKeyXHFULOYQLUKBBC-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.75
Rot. Bonds6

About N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide

N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide (PubChem CID 46885864) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide
PubChem CID46885864
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1
InChIInChI=1S/C18H18N4O2/c1-14(23)19-11-16-13-22(21-20-16)12-15-6-5-9-18(10-15)24-17-7-3-2-4-8-17/h2-10,13H,11-12H2,1H3,(H,19,23)
InChIKeyXHFULOYQLUKBBC-UHFFFAOYSA-N
XLogP2.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide (CID 46885864) is N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide is CC(=O)NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1.
What is the InChIKey of N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide?
The InChIKey is XHFULOYQLUKBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-14(23)19-11-16-13-22(21-20-16)12-15-6-5-9-18(10-15)24-17-7-3-2-4-8-17/h2-10,13H,11-12H2,1H3,(H,19,23).
What are the key properties of N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide?
N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide has a molecular weight of 322.37 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 46885864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).