4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione

C11H21N5S — CID 114538847

IUPAC4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CC(C)N(C)C(C)C2)n[nH]c1=S
InChIInChI=1S/C11H21N5S/c1-5-16-10(12-13-11(16)17)15-6-8(2)14(4)9(3)7-15/h8-9H,5-7H2,1-4H3,(H,13,17)
InChIKeyVVRGRMXVWZJWOI-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.49
Rot. Bonds2

About 4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 114538847) has the molecular formula C11H21N5S and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID114538847
Molecular FormulaC11H21N5S
Molecular Weight255.39 g/mol
Exact Mass255.15
IUPAC Name4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CC(C)N(C)C(C)C2)n[nH]c1=S
InChIInChI=1S/C11H21N5S/c1-5-16-10(12-13-11(16)17)15-6-8(2)14(4)9(3)7-15/h8-9H,5-7H2,1-4H3,(H,13,17)
InChIKeyVVRGRMXVWZJWOI-UHFFFAOYSA-N
XLogP1.49
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.49
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 4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione (CID 114538847) is 4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione is CCn1c(N2CC(C)N(C)C(C)C2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VVRGRMXVWZJWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5S/c1-5-16-10(12-13-11(16)17)15-6-8(2)14(4)9(3)7-15/h8-9H,5-7H2,1-4H3,(H,13,17).
What are the key properties of 4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 255.39 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114538847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).