4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one

C26H27N3O — CID 157340146

IUPAC4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one
SMILESCCn1c(CCC(=O)Cc2cccc3ccccc23)nnc1CCc1ccccc1
InChIInChI=1S/C26H27N3O/c1-2-29-25(17-15-20-9-4-3-5-10-20)27-28-26(29)18-16-23(30)19-22-13-8-12-21-11-6-7-14-24(21)22/h3-14H,2,15-19H2,1H3
InChIKeyBGHMVOKDJKKOHS-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.98
Rot. Bonds9

About 4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one

4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one (PubChem CID 157340146) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one.

Molecular Properties

Compound Name4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one
PubChem CID157340146
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one
SMILESCCn1c(CCC(=O)Cc2cccc3ccccc23)nnc1CCc1ccccc1
InChIInChI=1S/C26H27N3O/c1-2-29-25(17-15-20-9-4-3-5-10-20)27-28-26(29)18-16-23(30)19-22-13-8-12-21-11-6-7-14-24(21)22/h3-14H,2,15-19H2,1H3
InChIKeyBGHMVOKDJKKOHS-UHFFFAOYSA-N
XLogP4.98
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one
CID 161385709
1-naphthalen-1-yl-3-phenylpropan-2-one
CID 5314621
1-naphthalen-1-ylbutan-2-one
CID 4564544
3-[4-ethyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide
CID 121345821
4-ethoxy-1-naphthalen-1-ylbutan-2-one
CID 61054445
tert-butyl 5-naphthalen-1-yl-4-oxopentanoate
CID 159291703
1-naphthalen-1-yl-4-thiophen-2-ylbutan-2-one
CID 105101445
1-hydroxy-3-naphthalen-1-ylpropan-2-one
CID 57239921
acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523
1-naphthalen-1-yl-4-phenylsulfanylbutan-2-one
CID 175351953
[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate
CID 3700109
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one?
The IUPAC name of 4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one (CID 157340146) is 4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one.
What is the SMILES notation for 4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one?
The canonical SMILES for 4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one is CCn1c(CCC(=O)Cc2cccc3ccccc23)nnc1CCc1ccccc1.
What is the InChIKey of 4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one?
The InChIKey is BGHMVOKDJKKOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-2-29-25(17-15-20-9-4-3-5-10-20)27-28-26(29)18-16-23(30)19-22-13-8-12-21-11-6-7-14-24(21)22/h3-14H,2,15-19H2,1H3.
What are the key properties of 4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one?
4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one has a molecular weight of 397.52 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one is sourced from PubChem (CID 157340146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).