3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole

C7H11N3OS — CID 130719874

IUPAC3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole
SMILESCSc1n[nH]c(C2CCCO2)n1
InChIInChI=1S/C7H11N3OS/c1-12-7-8-6(9-10-7)5-3-2-4-11-5/h5H,2-4H2,1H3,(H,8,9,10)
InChIKeyJHUVYDATVSRPIG-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.38
Rot. Bonds2

About 3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole

3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole (PubChem CID 130719874) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole
PubChem CID130719874
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole
SMILESCSc1n[nH]c(C2CCCO2)n1
InChIInChI=1S/C7H11N3OS/c1-12-7-8-6(9-10-7)5-3-2-4-11-5/h5H,2-4H2,1H3,(H,8,9,10)
InChIKeyJHUVYDATVSRPIG-UHFFFAOYSA-N
XLogP1.38
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-methyl-1-[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 97288537
N-(2-methylbutan-2-yl)-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30409293
N-[(2S)-butan-2-yl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30408175
N-cycloheptyl-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30408262
N-cycloheptyl-2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30408259
1-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]piperidine
CID 167829844
N-[(4-fluorophenyl)methyl]-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42894228
2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 40895432
N-[(4-methylphenyl)methyl]-2-[[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40901136
(3R)-3-methyl-1-[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797516
1-(1H-indol-3-yl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 17422832
N-(furan-2-ylmethyl)-2-[[5-(oxolan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42930588

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole (CID 130719874) is 3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole is CSc1n[nH]c(C2CCCO2)n1.
What is the InChIKey of 3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole?
The InChIKey is JHUVYDATVSRPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-12-7-8-6(9-10-7)5-3-2-4-11-5/h5H,2-4H2,1H3,(H,8,9,10).
What are the key properties of 3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole?
3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole has a molecular weight of 185.25 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-(oxolan-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 130719874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).