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

C7H13N3O2S — CID 2764646

IUPAC3-(2,2-dimethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOC(Cc1n[nH]c(=S)n1C)OC
InChIInChI=1S/C7H13N3O2S/c1-10-5(8-9-7(10)13)4-6(11-2)12-3/h6H,4H2,1-3H3,(H,9,13)
InChIKeyQFVMPPYORXPGQI-UHFFFAOYSA-N
MW203.27 g/mol
LogP0.64
Rot. Bonds4

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

3-(2,2-dimethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 2764646) has the molecular formula C7H13N3O2S and a molecular weight of 203.27 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID2764646
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
IUPAC Name3-(2,2-dimethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOC(Cc1n[nH]c(=S)n1C)OC
InChIInChI=1S/C7H13N3O2S/c1-10-5(8-9-7(10)13)4-6(11-2)12-3/h6H,4H2,1-3H3,(H,9,13)
InChIKeyQFVMPPYORXPGQI-UHFFFAOYSA-N
XLogP0.64
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,2-dimethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 2764646) is 3-(2,2-dimethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,2-dimethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione is COC(Cc1n[nH]c(=S)n1C)OC.
What is the InChIKey of 3-(2,2-dimethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QFVMPPYORXPGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S/c1-10-5(8-9-7(10)13)4-6(11-2)12-3/h6H,4H2,1-3H3,(H,9,13).
What are the key properties of 3-(2,2-dimethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(2,2-dimethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 203.27 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2764646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).