4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione

C13H22N4S — CID 114594656

IUPAC4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CC(C)C(C)N(c2n[nH]c(=S)n2C2CC2)C1
InChIInChI=1S/C13H22N4S/c1-8-6-9(2)10(3)16(7-8)12-14-15-13(18)17(12)11-4-5-11/h8-11H,4-7H2,1-3H3,(H,15,18)
InChIKeyHPDUAPVRVYCRJX-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.15
Rot. Bonds2

About 4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 114594656) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID114594656
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CC(C)C(C)N(c2n[nH]c(=S)n2C2CC2)C1
InChIInChI=1S/C13H22N4S/c1-8-6-9(2)10(3)16(7-8)12-14-15-13(18)17(12)11-4-5-11/h8-11H,4-7H2,1-3H3,(H,15,18)
InChIKeyHPDUAPVRVYCRJX-UHFFFAOYSA-N
XLogP3.15
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.15
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

3-Methylpiperidino-4-amino-5-mercapto-1,2,4-tri-azole
CID 129731536
4-propan-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
CID 65537927
4-cyclopropyl-3-[3-(trifluoromethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
CID 65537928
4-propan-2-yl-3-[4-(trifluoromethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
CID 65538497
4-cyclopropyl-3-[4-(trifluoromethyl)piperidin-1-yl]-1H-1,2,4-triazole-5-thione
CID 65538499
4-cyclopropyl-5-(piperidin-1-yl)-4H-1,2,4-triazole-3-thiol
CID 16227440
4-cyclopropyl-5-(4-methylpiperidin-1-yl)-4H-1,2,4-triazole-3-thiol
CID 16227457
4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 16767773
4-methyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 16767893
2,4-Dihydro-4-methyl-5-(2-methyl-1-piperidinyl)-3H-1,2,4-triazole-3-thione
CID 16768048
4-ethyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 43424242
4-cyclohexyl-3-(2-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 43424253

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (CID 114594656) is 4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is CC1CC(C)C(C)N(c2n[nH]c(=S)n2C2CC2)C1.
What is the InChIKey of 4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HPDUAPVRVYCRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-8-6-9(2)10(3)16(7-8)12-14-15-13(18)17(12)11-4-5-11/h8-11H,4-7H2,1-3H3,(H,15,18).
What are the key properties of 4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 266.41 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2,3,5-trimethylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114594656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).