8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane

C20H26N4O2S — CID 155882306

IUPAC8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane
SMILESCc1cccc(S(=O)(=O)N2CC(c3nncn3CC3CC3)C3(CCC3)C2)c1
InChIInChI=1S/C20H26N4O2S/c1-15-4-2-5-17(10-15)27(25,26)24-12-18(20(13-24)8-3-9-20)19-22-21-14-23(19)11-16-6-7-16/h2,4-5,10,14,16,18H,3,6-9,11-13H2,1H3
InChIKeyILYBFHVTQYXQJV-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.95
Rot. Bonds5

About 8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane

8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane (PubChem CID 155882306) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane.

Molecular Properties

Compound Name8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane
PubChem CID155882306
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane
SMILESCc1cccc(S(=O)(=O)N2CC(c3nncn3CC3CC3)C3(CCC3)C2)c1
InChIInChI=1S/C20H26N4O2S/c1-15-4-2-5-17(10-15)27(25,26)24-12-18(20(13-24)8-3-9-20)19-22-21-14-23(19)11-16-6-7-16/h2,4-5,10,14,16,18H,3,6-9,11-13H2,1H3
InChIKeyILYBFHVTQYXQJV-UHFFFAOYSA-N
XLogP2.95
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane with MolForge

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Related Compounds

6-(4-ethylphenyl)sulfonyl-8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octane
CID 155882164
[8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]-(3-methyl-2-pyridinyl)methanone
CID 155882507
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-(cyclopropylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
CID 110708713
(3R)-3-methyl-1-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]piperidine
CID 92865689
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-ethylsulfonyl-2-azaspiro[4.4]nonane
CID 146067871
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902
[4-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methylthiophen-2-yl)methanone
CID 146067687
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]-2-azaspiro[4.5]decan-2-yl]-pyrimidin-5-ylmethanone
CID 146071709
3-(ethoxymethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 110418161
3-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]quinazolin-4-one
CID 138988736

Frequently Asked Questions

What is the IUPAC name of 8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane?
The IUPAC name of 8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane (CID 155882306) is 8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane.
What is the SMILES notation for 8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane?
The canonical SMILES for 8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane is Cc1cccc(S(=O)(=O)N2CC(c3nncn3CC3CC3)C3(CCC3)C2)c1.
What is the InChIKey of 8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane?
The InChIKey is ILYBFHVTQYXQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-15-4-2-5-17(10-15)27(25,26)24-12-18(20(13-24)8-3-9-20)19-22-21-14-23(19)11-16-6-7-16/h2,4-5,10,14,16,18H,3,6-9,11-13H2,1H3.
What are the key properties of 8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane?
8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane has a molecular weight of 386.52 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-6-(3-methylphenyl)sulfonyl-6-azaspiro[3.4]octane is sourced from PubChem (CID 155882306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).