2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one

C14H16N8O3S — CID 165389923

IUPAC2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESO=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CC3(C2)CS(O)(O)C3)ncn1
InChIInChI=1S/C14H16N8O3S/c23-13-10(21-2-1-17-19-21)4-18-22(13)12-3-11(15-9-16-12)20-5-14(6-20)7-26(24,25)8-14/h1-4,9,18,24-25H,5-8H2
InChIKeyKHHKALDPBJYEOC-UHFFFAOYSA-N
MW376.40 g/mol
LogP0.11
Rot. Bonds3

About 2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one

2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one (PubChem CID 165389923) has the molecular formula C14H16N8O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
PubChem CID165389923
Molecular FormulaC14H16N8O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Name2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESO=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CC3(C2)CS(O)(O)C3)ncn1
InChIInChI=1S/C14H16N8O3S/c23-13-10(21-2-1-17-19-21)4-18-22(13)12-3-11(15-9-16-12)20-5-14(6-20)7-26(24,25)8-14/h1-4,9,18,24-25H,5-8H2
InChIKeyKHHKALDPBJYEOC-UHFFFAOYSA-N
XLogP0.11
TPSA137.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one with MolForge

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Related Compounds

2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
CID 59603622
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one;hydrochloride
CID 67456106
2-(6-cyclopropylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one;hydrochloride
CID 68751782
2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
CID 143687150
2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
CID 59603599
6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 59603606
6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;hydrochloride
CID 68752833
[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate;hydrochloride
CID 67456812
4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride
CID 66726305
2-[6-(3-methylazetidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1,3-dihydropyrazole-3-carbaldehyde
CID 175272958
2-(6-piperidin-1-ylpyrimidin-4-yl)-4-pyridin-3-yl-1H-pyrazol-3-one
CID 25073750
1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazole-4-carbonitrile
CID 59603561

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The IUPAC name of 2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one (CID 165389923) is 2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one is O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CC3(C2)CS(O)(O)C3)ncn1.
What is the InChIKey of 2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The InChIKey is KHHKALDPBJYEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8O3S/c23-13-10(21-2-1-17-19-21)4-18-22(13)12-3-11(15-9-16-12)20-5-14(6-20)7-26(24,25)8-14/h1-4,9,18,24-25H,5-8H2.
What are the key properties of 2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one has a molecular weight of 376.40 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 165389923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).