2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione

C8H15N3OS — CID 104602087

IUPAC2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(COC(C)(C)C)nc1=S
InChIInChI=1S/C8H15N3OS/c1-8(2,3)12-5-6-9-7(13)11(4)10-6/h5H2,1-4H3,(H,9,10,13)
InChIKeyDGWWDTGCVOQTRF-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.79
Rot. Bonds2

About 2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione

2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione (PubChem CID 104602087) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione
PubChem CID104602087
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(COC(C)(C)C)nc1=S
InChIInChI=1S/C8H15N3OS/c1-8(2,3)12-5-6-9-7(13)11(4)10-6/h5H2,1-4H3,(H,9,10,13)
InChIKeyDGWWDTGCVOQTRF-UHFFFAOYSA-N
XLogP1.79
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione (CID 104602087) is 2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione is Cn1[nH]c(COC(C)(C)C)nc1=S.
What is the InChIKey of 2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is DGWWDTGCVOQTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-8(2,3)12-5-6-9-7(13)11(4)10-6/h5H2,1-4H3,(H,9,10,13).
What are the key properties of 2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione?
2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 201.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104602087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).