3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

C13H19N5OS — CID 7026039

IUPAC3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Cc2n[nH]c(=S)n2C[C@H]2CCCO2)n(C)n1
InChIInChI=1S/C13H19N5OS/c1-9-6-10(17(2)16-9)7-12-14-15-13(20)18(12)8-11-4-3-5-19-11/h6,11H,3-5,7-8H2,1-2H3,(H,15,20)/t11-/m1/s1
InChIKeyUJHBGHYUPCZBPT-LLVKDONJSA-N
MW293.40 g/mol
LogP1.75
Rot. Bonds4

About 3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 7026039) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID7026039
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Cc2n[nH]c(=S)n2C[C@H]2CCCO2)n(C)n1
InChIInChI=1S/C13H19N5OS/c1-9-6-10(17(2)16-9)7-12-14-15-13(20)18(12)8-11-4-3-5-19-11/h6,11H,3-5,7-8H2,1-2H3,(H,15,20)/t11-/m1/s1
InChIKeyUJHBGHYUPCZBPT-LLVKDONJSA-N
XLogP1.75
TPSA60.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27518149
3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17379196
3-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
3-(1-methylpyrazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 7017057
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17285058
3-(5-ethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40514820
3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27450760
3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40601456
3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27492712
4-(oxan-2-ylmethyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 55014299
3-[3-(2,4-dichlorophenoxy)propyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40653595

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 7026039) is 3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is Cc1cc(Cc2n[nH]c(=S)n2C[C@H]2CCCO2)n(C)n1.
What is the InChIKey of 3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is UJHBGHYUPCZBPT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-9-6-10(17(2)16-9)7-12-14-15-13(20)18(12)8-11-4-3-5-19-11/h6,11H,3-5,7-8H2,1-2H3,(H,15,20)/t11-/m1/s1.
What are the key properties of 3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 293.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7026039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).