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

C11H21N5S — CID 63635001

IUPAC4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCN(C)C(C)(C)C2)n[nH]c1=S
InChIInChI=1S/C11H21N5S/c1-5-16-9(12-13-10(16)17)15-7-6-14(4)11(2,3)8-15/h5-8H2,1-4H3,(H,13,17)
InChIKeyZVRXCIWXAATLSR-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.49
Rot. Bonds2

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

4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 63635001) has the molecular formula C11H21N5S and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID63635001
Molecular FormulaC11H21N5S
Molecular Weight255.39 g/mol
Exact Mass255.15
IUPAC Name4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCN(C)C(C)(C)C2)n[nH]c1=S
InChIInChI=1S/C11H21N5S/c1-5-16-9(12-13-10(16)17)15-7-6-14(4)11(2,3)8-15/h5-8H2,1-4H3,(H,13,17)
InChIKeyZVRXCIWXAATLSR-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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Related Compounds

3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43424246
4-ethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 43645308
3-(8-azaspiro[4.5]decan-8-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 63159186
4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 103501288
4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 114538847
4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 61224454
3-bromo-4-ethyl-1H-1,2,4-triazole-5-thione
CID 163359565
4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 55158404
4-ethyl-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1H-1,2,4-triazole-5-thione
CID 55236144
4-ethyl-3-(1-methylcyclopentyl)-1H-1,2,4-triazole-5-thione
CID 115389531
4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
CID 43645553
3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione (CID 63635001) is 4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione is CCn1c(N2CCN(C)C(C)(C)C2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZVRXCIWXAATLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5S/c1-5-16-9(12-13-10(16)17)15-7-6-14(4)11(2,3)8-15/h5-8H2,1-4H3,(H,13,17).
What are the key properties of 4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(3,3,4-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-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63635001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).