4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C14H26N4S — CID 43149323

IUPAC4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1CCCN1CCCCC1C
InChIInChI=1S/C14H26N4S/c1-11(2)13-15-16-14(19)18(13)10-6-9-17-8-5-4-7-12(17)3/h11-12H,4-10H2,1-3H3,(H,16,19)
InChIKeyWFXSSCQMMUGKMR-UHFFFAOYSA-N
MW282.46 g/mol
LogP3.33
Rot. Bonds5

About 4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 43149323) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is 4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID43149323
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1CCCN1CCCCC1C
InChIInChI=1S/C14H26N4S/c1-11(2)13-15-16-14(19)18(13)10-6-9-17-8-5-4-7-12(17)3/h11-12H,4-10H2,1-3H3,(H,16,19)
InChIKeyWFXSSCQMMUGKMR-UHFFFAOYSA-N
XLogP3.33
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 43149323) is 4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1CCCN1CCCCC1C.
What is the InChIKey of 4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WFXSSCQMMUGKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-11(2)13-15-16-14(19)18(13)10-6-9-17-8-5-4-7-12(17)3/h11-12H,4-10H2,1-3H3,(H,16,19).
What are the key properties of 4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 282.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylpiperidin-1-yl)propyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43149323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).