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

C25H31N3O — CID 161385709

IUPAC4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one
SMILESCCn1c(CCC(=O)Cc2cccc3ccccc23)nnc1CC1CCCCC1
InChIInChI=1S/C25H31N3O/c1-2-28-24(26-27-25(28)17-19-9-4-3-5-10-19)16-15-22(29)18-21-13-8-12-20-11-6-7-14-23(20)21/h6-8,11-14,19H,2-5,9-10,15-18H2,1H3
InChIKeyVSHVVIJWXBBJIJ-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.32
Rot. Bonds8

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

4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one (PubChem CID 161385709) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one.

Molecular Properties

Compound Name4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one
PubChem CID161385709
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one
SMILESCCn1c(CCC(=O)Cc2cccc3ccccc23)nnc1CC1CCCCC1
InChIInChI=1S/C25H31N3O/c1-2-28-24(26-27-25(28)17-19-9-4-3-5-10-19)16-15-22(29)18-21-13-8-12-20-11-6-7-14-23(20)21/h6-8,11-14,19H,2-5,9-10,15-18H2,1H3
InChIKeyVSHVVIJWXBBJIJ-UHFFFAOYSA-N
XLogP5.32
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one with MolForge

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Related Compounds

4-[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one
CID 157340146
1-cyclopentyl-3-naphthalen-1-ylpropan-2-one
CID 61055471
trans-(1S,2S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylcyclopropane-1-carboxamide
CID 121345612
1-naphthalen-1-ylbutan-2-one
CID 4564544
N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide
CID 121345817
2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114458290
4-[5-(2-cyclohexylethyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
CID 158801167
1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one
CID 147308247
4-ethoxy-1-naphthalen-1-ylbutan-2-one
CID 61054445
3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide
CID 74222010
3-[5-(naphthalen-1-ylmethylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 18166828
N-[(1-cyclohexyltetrazol-5-yl)methyl]-2-naphthalen-1-ylacetamide
CID 30295231

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one?
The IUPAC name of 4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one (CID 161385709) is 4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one.
What is the SMILES notation for 4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one?
The canonical SMILES for 4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one is CCn1c(CCC(=O)Cc2cccc3ccccc23)nnc1CC1CCCCC1.
What is the InChIKey of 4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one?
The InChIKey is VSHVVIJWXBBJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-2-28-24(26-27-25(28)17-19-9-4-3-5-10-19)16-15-22(29)18-21-13-8-12-20-11-6-7-14-23(20)21/h6-8,11-14,19H,2-5,9-10,15-18H2,1H3.
What are the key properties of 4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one?
4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one has a molecular weight of 389.54 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]-1-naphthalen-1-ylbutan-2-one is sourced from PubChem (CID 161385709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).