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

C10H17N3OS — CID 43610454

IUPAC4-(oxan-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1C1CCOCC1
InChIInChI=1S/C10H17N3OS/c1-2-3-9-11-12-10(15)13(9)8-4-6-14-7-5-8/h8H,2-7H2,1H3,(H,12,15)
InChIKeyNFQNBLDWJYPAGZ-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.24
Rot. Bonds3

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

4-(oxan-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 43610454) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-(oxan-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(oxan-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID43610454
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name4-(oxan-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1C1CCOCC1
InChIInChI=1S/C10H17N3OS/c1-2-3-9-11-12-10(15)13(9)8-4-6-14-7-5-8/h8H,2-7H2,1H3,(H,12,15)
InChIKeyNFQNBLDWJYPAGZ-UHFFFAOYSA-N
XLogP2.24
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
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 4-(oxan-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(oxan-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 43610454) is 4-(oxan-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(oxan-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(oxan-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1C1CCOCC1.
What is the InChIKey of 4-(oxan-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NFQNBLDWJYPAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-2-3-9-11-12-10(15)13(9)8-4-6-14-7-5-8/h8H,2-7H2,1H3,(H,12,15).
What are the key properties of 4-(oxan-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(oxan-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 227.33 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 4-(oxan-4-yl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43610454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).