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

C5H9N3OS — CID 3283745

IUPAC3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOCc1n[nH]c(=S)n1C
InChIInChI=1S/C5H9N3OS/c1-8-4(3-9-2)6-7-5(8)10/h3H2,1-2H3,(H,7,10)
InChIKeyJZKOYGFGRZXZCO-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.62
Rot. Bonds2

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

3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 3283745) has the molecular formula C5H9N3OS and a molecular weight of 159.21 g/mol. Its IUPAC name is 3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID3283745
Molecular FormulaC5H9N3OS
Molecular Weight159.21 g/mol
Exact Mass159.05
IUPAC Name3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOCc1n[nH]c(=S)n1C
InChIInChI=1S/C5H9N3OS/c1-8-4(3-9-2)6-7-5(8)10/h3H2,1-2H3,(H,7,10)
InChIKeyJZKOYGFGRZXZCO-UHFFFAOYSA-N
XLogP0.62
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methanol
CID 15080909
4-(2-methoxyethyl)-1,5-dimethyl-4H-1,2,4-triazol-1-ium-3-thiolate
CID 14849504
4-ethyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208779
4-methyl-3-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazole-5-thione
CID 103208800
5-(difluoromethyl)-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
CID 115391156
4-(2,2-difluoroethyl)-5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 165463706
4-(2-fluoroethyl)-5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 165482340
5-(ethoxymethyl)-4-(2-fluoroethyl)-4H-1,2,4-triazole-3-thiol
CID 165508289
5-(methoxymethyl)-4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazole-3-thiol
CID 165947547
4-(2-methoxyethyl)-5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 91693954
4-Amino-5-methoxymethyl-4H-1,2,4-triazole-3-thiol
CID 1511114
4-ethyl-5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 3281955

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 3283745) is 3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione is COCc1n[nH]c(=S)n1C.
What is the InChIKey of 3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JZKOYGFGRZXZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3OS/c1-8-4(3-9-2)6-7-5(8)10/h3H2,1-2H3,(H,7,10).
What are the key properties of 3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 159.21 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3283745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).