1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone

C21H28N4O — CID 146068143

IUPAC1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone
SMILESCCn1cnnc1C1CN(C(=O)Cc2ccccc2C)CC12CCCC2
InChIInChI=1S/C21H28N4O/c1-3-24-15-22-23-20(24)18-13-25(14-21(18)10-6-7-11-21)19(26)12-17-9-5-4-8-16(17)2/h4-5,8-9,15,18H,3,6-7,10-14H2,1-2H3
InChIKeyHRKUJSXPTOIUOE-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.34
Rot. Bonds4

About 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone

1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone (PubChem CID 146068143) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone
PubChem CID146068143
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone
SMILESCCn1cnnc1C1CN(C(=O)Cc2ccccc2C)CC12CCCC2
InChIInChI=1S/C21H28N4O/c1-3-24-15-22-23-20(24)18-13-25(14-21(18)10-6-7-11-21)19(26)12-17-9-5-4-8-16(17)2/h4-5,8-9,15,18H,3,6-7,10-14H2,1-2H3
InChIKeyHRKUJSXPTOIUOE-UHFFFAOYSA-N
XLogP3.34
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-3-phenylpropan-1-one
CID 146071761
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-(1H-indol-3-yl)ethanone
CID 155881690
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]ethanone
CID 146068146
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-methoxyethanone
CID 155882181
2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
CID 155882188
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-(3-methoxyphenyl)ethanone
CID 155882349
[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone
CID 155880426
1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(1H-indol-3-yl)ethanone
CID 146068168
[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 155882639
[8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]-(3-methyl-2-pyridinyl)methanone
CID 155882507
1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]-2-phenylmethoxyethanone
CID 146071715
4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-N-ethyl-2-azaspiro[4.5]decane-2-carboxamide
CID 146067774

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone (CID 146068143) is 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone is CCn1cnnc1C1CN(C(=O)Cc2ccccc2C)CC12CCCC2.
What is the InChIKey of 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is HRKUJSXPTOIUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-3-24-15-22-23-20(24)18-13-25(14-21(18)10-6-7-11-21)19(26)12-17-9-5-4-8-16(17)2/h4-5,8-9,15,18H,3,6-7,10-14H2,1-2H3.
What are the key properties of 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone?
1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 352.48 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 146068143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).