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

C13H24N4S — CID 54968330

IUPAC3-propan-2-yl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCN1CCC(n2c(C(C)C)n[nH]c2=S)CC1
InChIInChI=1S/C13H24N4S/c1-4-7-16-8-5-11(6-9-16)17-12(10(2)3)14-15-13(17)18/h10-11H,4-9H2,1-3H3,(H,15,18)
InChIKeyYRIGQPZUCHXKPA-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.11
Rot. Bonds4

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

3-propan-2-yl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 54968330) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 3-propan-2-yl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-propan-2-yl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID54968330
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name3-propan-2-yl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCN1CCC(n2c(C(C)C)n[nH]c2=S)CC1
InChIInChI=1S/C13H24N4S/c1-4-7-16-8-5-11(6-9-16)17-12(10(2)3)14-15-13(17)18/h10-11H,4-9H2,1-3H3,(H,15,18)
InChIKeyYRIGQPZUCHXKPA-UHFFFAOYSA-N
XLogP3.11
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.11
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 3-propan-2-yl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-propan-2-yl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione (CID 54968330) is 3-propan-2-yl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-propan-2-yl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-propan-2-yl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione is CCCN1CCC(n2c(C(C)C)n[nH]c2=S)CC1.
What is the InChIKey of 3-propan-2-yl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YRIGQPZUCHXKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-4-7-16-8-5-11(6-9-16)17-12(10(2)3)14-15-13(17)18/h10-11H,4-9H2,1-3H3,(H,15,18).
What are the key properties of 3-propan-2-yl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione?
3-propan-2-yl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 268.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-(1-propylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54968330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).