3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione

C11H22N4O2S — CID 61418643

IUPAC3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(CCOC)CCOC)n[nH]c1=S
InChIInChI=1S/C11H22N4O2S/c1-4-5-15-10(12-13-11(15)18)14(6-8-16-2)7-9-17-3/h4-9H2,1-3H3,(H,13,18)
InChIKeyYUQOBBUAIJESMG-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.45
Rot. Bonds9

About 3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione

3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 61418643) has the molecular formula C11H22N4O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID61418643
Molecular FormulaC11H22N4O2S
Molecular Weight274.39 g/mol
Exact Mass274.15
IUPAC Name3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N(CCOC)CCOC)n[nH]c1=S
InChIInChI=1S/C11H22N4O2S/c1-4-5-15-10(12-13-11(15)18)14(6-8-16-2)7-9-17-3/h4-9H2,1-3H3,(H,13,18)
InChIKeyYUQOBBUAIJESMG-UHFFFAOYSA-N
XLogP1.45
TPSA55.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione (CID 61418643) is 3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N(CCOC)CCOC)n[nH]c1=S.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YUQOBBUAIJESMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2S/c1-4-5-15-10(12-13-11(15)18)14(6-8-16-2)7-9-17-3/h4-9H2,1-3H3,(H,13,18).
What are the key properties of 3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione?
3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 274.39 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methoxyethyl)amino]-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61418643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).