3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione

C14H26N4S — CID 62091285

IUPAC3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCC(C(C)(C)C)CC2)n[nH]c1=S
InChIInChI=1S/C14H26N4S/c1-5-8-18-12(15-16-13(18)19)17-9-6-11(7-10-17)14(2,3)4/h11H,5-10H2,1-4H3,(H,16,19)
InChIKeyDVLHIVPBEPKIFK-UHFFFAOYSA-N
MW282.46 g/mol
LogP3.61
Rot. Bonds3

About 3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione

3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 62091285) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is 3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID62091285
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(N2CCC(C(C)(C)C)CC2)n[nH]c1=S
InChIInChI=1S/C14H26N4S/c1-5-8-18-12(15-16-13(18)19)17-9-6-11(7-10-17)14(2,3)4/h11H,5-10H2,1-4H3,(H,16,19)
InChIKeyDVLHIVPBEPKIFK-UHFFFAOYSA-N
XLogP3.61
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 53.61
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-(4-methylazepan-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 63623003
3-(4-tert-butylcyclohexyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389781
3-(3-ethoxypiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 54989850
4-ethyl-3-(4-propan-2-ylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 103501288
3-(2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 43424255
3-(2-methyl-1,4-oxazepan-4-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 62973289
3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 113299970
4-ethyl-3-(3-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
CID 61224454
3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43424246
4-cyclopropyl-3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazole-5-thione
CID 43645547
3-(4-methoxy-2-methylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 114221440
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 64580175

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 62091285) is 3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(N2CCC(C(C)(C)C)CC2)n[nH]c1=S.
What is the InChIKey of 3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DVLHIVPBEPKIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-5-8-18-12(15-16-13(18)19)17-9-6-11(7-10-17)14(2,3)4/h11H,5-10H2,1-4H3,(H,16,19).
What are the key properties of 3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 282.46 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62091285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).