3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione

C11H17N3OS — CID 63713833

IUPAC3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1CC1CCOCC1
InChIInChI=1S/C11H17N3OS/c16-11-13-12-10(9-1-2-9)14(11)7-8-3-5-15-6-4-8/h8-9H,1-7H2,(H,13,16)
InChIKeyVQIJULGPPUNVNC-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.24
Rot. Bonds3

About 3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 63713833) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID63713833
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1CC1CCOCC1
InChIInChI=1S/C11H17N3OS/c16-11-13-12-10(9-1-2-9)14(11)7-8-3-5-15-6-4-8/h8-9H,1-7H2,(H,13,16)
InChIKeyVQIJULGPPUNVNC-UHFFFAOYSA-N
XLogP2.24
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.24
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-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 63713833) is 3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2)n1CC1CCOCC1.
What is the InChIKey of 3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VQIJULGPPUNVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c16-11-13-12-10(9-1-2-9)14(11)7-8-3-5-15-6-4-8/h8-9H,1-7H2,(H,13,16).
What are the key properties of 3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 239.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63713833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).