4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole

C7H11N3OS — CID 131176679

IUPAC4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole
SMILESCn1cnnc1SCC1COC1
InChIInChI=1S/C7H11N3OS/c1-10-5-8-9-7(10)12-4-6-2-11-3-6/h5-6H,2-4H2,1H3
InChIKeyPZNYKJFAAIPBKI-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.55
Rot. Bonds3

About 4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole

4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole (PubChem CID 131176679) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole
PubChem CID131176679
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole
SMILESCn1cnnc1SCC1COC1
InChIInChI=1S/C7H11N3OS/c1-10-5-8-9-7(10)12-4-6-2-11-3-6/h5-6H,2-4H2,1H3
InChIKeyPZNYKJFAAIPBKI-UHFFFAOYSA-N
XLogP0.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole (CID 131176679) is 4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole is Cn1cnnc1SCC1COC1.
What is the InChIKey of 4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole?
The InChIKey is PZNYKJFAAIPBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-10-5-8-9-7(10)12-4-6-2-11-3-6/h5-6H,2-4H2,1H3.
What are the key properties of 4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole?
4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole has a molecular weight of 185.25 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(oxetan-3-ylmethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 131176679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).