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

C11H19N3OS — CID 63712635

IUPAC4-(oxan-4-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CC1CCOCC1
InChIInChI=1S/C11H19N3OS/c1-2-3-10-12-13-11(16)14(10)8-9-4-6-15-7-5-9/h9H,2-8H2,1H3,(H,13,16)
InChIKeyQEDWRTNHHIAMSQ-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.32
Rot. Bonds4

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

4-(oxan-4-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 63712635) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-(oxan-4-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(oxan-4-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID63712635
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name4-(oxan-4-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CC1CCOCC1
InChIInChI=1S/C11H19N3OS/c1-2-3-10-12-13-11(16)14(10)8-9-4-6-15-7-5-9/h9H,2-8H2,1H3,(H,13,16)
InChIKeyQEDWRTNHHIAMSQ-UHFFFAOYSA-N
XLogP2.32
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.32
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-(oxan-4-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(oxan-4-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 63712635) is 4-(oxan-4-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(oxan-4-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(oxan-4-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1CC1CCOCC1.
What is the InChIKey of 4-(oxan-4-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QEDWRTNHHIAMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-2-3-10-12-13-11(16)14(10)8-9-4-6-15-7-5-9/h9H,2-8H2,1H3,(H,13,16).
What are the key properties of 4-(oxan-4-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(oxan-4-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 241.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63712635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).