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

C12H22N4S — CID 103501288

IUPAC4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCC(C(C)C)CC2)n[nH]c1=S
InChIInChI=1S/C12H22N4S/c1-4-16-11(13-14-12(16)17)15-7-5-10(6-8-15)9(2)3/h9-10H,4-8H2,1-3H3,(H,14,17)
InChIKeyQEEGKAVOLFLIFJ-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.83
Rot. Bonds3

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

4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 103501288) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID103501288
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCC(C(C)C)CC2)n[nH]c1=S
InChIInChI=1S/C12H22N4S/c1-4-16-11(13-14-12(16)17)15-7-5-10(6-8-15)9(2)3/h9-10H,4-8H2,1-3H3,(H,14,17)
InChIKeyQEEGKAVOLFLIFJ-UHFFFAOYSA-N
XLogP2.83
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.83
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-ethyl-3-(4-propan-2-ylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 43645308
3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43424246
4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 61224454
4-ethyl-3-(3,4,5-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 114538847
3-(8-azaspiro[4.5]decan-8-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 63159186
4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 55158404
3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 62091285
3-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 63623003
4-ethyl-3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 63635001
3-(4-methylpiperidin-1-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 43424260
4-ethyl-3-(3-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
CID 43645553
3-bromo-4-ethyl-1H-1,2,4-triazole-5-thione
CID 163359565

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (CID 103501288) is 4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is CCn1c(N2CCC(C(C)C)CC2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QEEGKAVOLFLIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-4-16-11(13-14-12(16)17)15-7-5-10(6-8-15)9(2)3/h9-10H,4-8H2,1-3H3,(H,14,17).
What are the key properties of 4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 254.40 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 103501288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).