3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione

C9H18N4OS — CID 82960188

IUPAC3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOCCN(c1n[nH]c(=S)n1C)C(C)C
InChIInChI=1S/C9H18N4OS/c1-7(2)13(5-6-14-4)8-10-11-9(15)12(8)3/h7H,5-6H2,1-4H3,(H,11,15)
InChIKeyIRZWWSSHPZDPAD-UHFFFAOYSA-N
MW230.34 g/mol
LogP1.34
Rot. Bonds5

About 3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione

3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 82960188) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID82960188
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOCCN(c1n[nH]c(=S)n1C)C(C)C
InChIInChI=1S/C9H18N4OS/c1-7(2)13(5-6-14-4)8-10-11-9(15)12(8)3/h7H,5-6H2,1-4H3,(H,11,15)
InChIKeyIRZWWSSHPZDPAD-UHFFFAOYSA-N
XLogP1.34
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione (CID 82960188) is 3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione is COCCN(c1n[nH]c(=S)n1C)C(C)C.
What is the InChIKey of 3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IRZWWSSHPZDPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-7(2)13(5-6-14-4)8-10-11-9(15)12(8)3/h7H,5-6H2,1-4H3,(H,11,15).
What are the key properties of 3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 230.34 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl(propan-2-yl)amino]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82960188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).