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

C12H22N4S — CID 54958942

IUPAC4-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1C1CCCN(CC)C1
InChIInChI=1S/C12H22N4S/c1-3-6-11-13-14-12(17)16(11)10-7-5-8-15(4-2)9-10/h10H,3-9H2,1-2H3,(H,14,17)
InChIKeyPWOUCVIJLYGRMK-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.55
Rot. Bonds4

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

4-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 54958942) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID54958942
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name4-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1C1CCCN(CC)C1
InChIInChI=1S/C12H22N4S/c1-3-6-11-13-14-12(17)16(11)10-7-5-8-15(4-2)9-10/h10H,3-9H2,1-2H3,(H,14,17)
InChIKeyPWOUCVIJLYGRMK-UHFFFAOYSA-N
XLogP2.55
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.55
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-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 54958942) is 4-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1C1CCCN(CC)C1.
What is the InChIKey of 4-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PWOUCVIJLYGRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-6-11-13-14-12(17)16(11)10-7-5-8-15(4-2)9-10/h10H,3-9H2,1-2H3,(H,14,17).
What are the key properties of 4-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 254.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylpiperidin-3-yl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54958942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).