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

C11H18N4S — CID 43424271

IUPAC4-cyclopropyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CCCN(c2n[nH]c(=S)n2C2CC2)C1
InChIInChI=1S/C11H18N4S/c1-8-3-2-6-14(7-8)10-12-13-11(16)15(10)9-4-5-9/h8-9H,2-7H2,1H3,(H,13,16)
InChIKeyKVLKUEIWMVVMTG-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.51
Rot. Bonds2

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

4-cyclopropyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 43424271) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID43424271
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name4-cyclopropyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CCCN(c2n[nH]c(=S)n2C2CC2)C1
InChIInChI=1S/C11H18N4S/c1-8-3-2-6-14(7-8)10-12-13-11(16)15(10)9-4-5-9/h8-9H,2-7H2,1H3,(H,13,16)
InChIKeyKVLKUEIWMVVMTG-UHFFFAOYSA-N
XLogP2.51
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.51
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-cyclopropyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (CID 43424271) is 4-cyclopropyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is CC1CCCN(c2n[nH]c(=S)n2C2CC2)C1.
What is the InChIKey of 4-cyclopropyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KVLKUEIWMVVMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-8-3-2-6-14(7-8)10-12-13-11(16)15(10)9-4-5-9/h8-9H,2-7H2,1H3,(H,13,16).
What are the key properties of 4-cyclopropyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 238.36 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).