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

C21H28N4O — CID 146071761

IUPAC1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-3-phenylpropan-1-one
SMILESCCn1cnnc1C1CN(C(=O)CCc2ccccc2)CC12CCCC2
InChIInChI=1S/C21H28N4O/c1-2-24-16-22-23-20(24)18-14-25(15-21(18)12-6-7-13-21)19(26)11-10-17-8-4-3-5-9-17/h3-5,8-9,16,18H,2,6-7,10-15H2,1H3
InChIKeyURBIBRUOJYYCQO-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.42
Rot. Bonds5

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

1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-3-phenylpropan-1-one (PubChem CID 146071761) 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]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-3-phenylpropan-1-one
PubChem CID146071761
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]-3-phenylpropan-1-one
SMILESCCn1cnnc1C1CN(C(=O)CCc2ccccc2)CC12CCCC2
InChIInChI=1S/C21H28N4O/c1-2-24-16-22-23-20(24)18-14-25(15-21(18)12-6-7-13-21)19(26)11-10-17-8-4-3-5-9-17/h3-5,8-9,16,18H,2,6-7,10-15H2,1H3
InChIKeyURBIBRUOJYYCQO-UHFFFAOYSA-N
XLogP3.42
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.42
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]-2-(2-methylphenyl)ethanone
CID 146068143
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-methoxyethanone
CID 155882181
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-(3-methoxyphenyl)ethanone
CID 155882349
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-(1H-indol-3-yl)ethanone
CID 155881690
1-[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-2-azaspiro[4.5]decan-2-yl]-2-phenylmethoxyethanone
CID 146071715
[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 155882639
3-cyclopentyl-1-[8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]propan-1-one
CID 155881139
1-[8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-3-(1H-indol-3-yl)propan-1-one
CID 163336247
1-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(4-fluorophenyl)propan-1-one
CID 129330853
3-phenyl-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
CID 110876597
2-(3-methoxyphenyl)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
CID 155882152

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]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-3-phenylpropan-1-one (CID 146071761) is 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-3-phenylpropan-1-one is CCn1cnnc1C1CN(C(=O)CCc2ccccc2)CC12CCCC2.
What is the InChIKey of 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-3-phenylpropan-1-one?
The InChIKey is URBIBRUOJYYCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-2-24-16-22-23-20(24)18-14-25(15-21(18)12-6-7-13-21)19(26)11-10-17-8-4-3-5-9-17/h3-5,8-9,16,18H,2,6-7,10-15H2,1H3.
What are the key properties of 1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-3-phenylpropan-1-one?
1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-3-phenylpropan-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.42, 5 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]-3-phenylpropan-1-one is sourced from PubChem (CID 146071761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).