[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone

C17H23N5O — CID 155880426

IUPAC[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCCn1cnnc1C1CN(C(=O)c2cccn2C)CC12CCC2
InChIInChI=1S/C17H23N5O/c1-3-21-12-18-19-15(21)13-10-22(11-17(13)7-5-8-17)16(23)14-6-4-9-20(14)2/h4,6,9,12-13H,3,5,7-8,10-11H2,1-2H3
InChIKeyCMGQCMHJGGBWRO-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.05
Rot. Bonds3

About [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone

[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 155880426) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID155880426
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCCn1cnnc1C1CN(C(=O)c2cccn2C)CC12CCC2
InChIInChI=1S/C17H23N5O/c1-3-21-12-18-19-15(21)13-10-22(11-17(13)7-5-8-17)16(23)14-6-4-9-20(14)2/h4,6,9,12-13H,3,5,7-8,10-11H2,1-2H3
InChIKeyCMGQCMHJGGBWRO-UHFFFAOYSA-N
XLogP2.05
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylimidazol-4-yl)-[8-(4-propyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]methanone
CID 155882242
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-methoxyethanone
CID 155882181
[8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]-(3-methylimidazol-4-yl)methanone
CID 155882297
1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-3-phenylpropan-1-one
CID 146071761
1-[4-(4-ethyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(2-methylphenyl)ethanone
CID 146068143
2-(4-ethoxyphenyl)-1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
CID 155882188
[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 155882639
1-[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-2-(3-methoxyphenyl)ethanone
CID 155882349
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
[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-[8-(4-propyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octane-6-carbonyl]piperidin-1-yl]ethanone
CID 155882424

Frequently Asked Questions

What is the IUPAC name of [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone (CID 155880426) is [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone is CCn1cnnc1C1CN(C(=O)c2cccn2C)CC12CCC2.
What is the InChIKey of [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is CMGQCMHJGGBWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-3-21-12-18-19-15(21)13-10-22(11-17(13)7-5-8-17)16(23)14-6-4-9-20(14)2/h4,6,9,12-13H,3,5,7-8,10-11H2,1-2H3.
What are the key properties of [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone?
[8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 313.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-ethyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 155880426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).