2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione

C7H13N3OS — CID 104602138

IUPAC2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione
SMILESCC(C)OCc1nc(=S)n(C)[nH]1
InChIInChI=1S/C7H13N3OS/c1-5(2)11-4-6-8-7(12)10(3)9-6/h5H,4H2,1-3H3,(H,8,9,12)
InChIKeyMRJKYLWWDWGNMC-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.40
Rot. Bonds3

About 2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione

2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione (PubChem CID 104602138) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione
PubChem CID104602138
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione
SMILESCC(C)OCc1nc(=S)n(C)[nH]1
InChIInChI=1S/C7H13N3OS/c1-5(2)11-4-6-8-7(12)10(3)9-6/h5H,4H2,1-3H3,(H,8,9,12)
InChIKeyMRJKYLWWDWGNMC-UHFFFAOYSA-N
XLogP1.40
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.40
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-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione (CID 104602138) is 2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione is CC(C)OCc1nc(=S)n(C)[nH]1.
What is the InChIKey of 2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is MRJKYLWWDWGNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-5(2)11-4-6-8-7(12)10(3)9-6/h5H,4H2,1-3H3,(H,8,9,12).
What are the key properties of 2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione?
2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 187.27 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104602138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).