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

C8H12F3N3S — CID 63227044

IUPAC3-propyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CCC(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-2-3-6-12-13-7(15)14(6)5-4-8(9,10)11/h2-5H2,1H3,(H,13,15)
InChIKeyRELMSIFYALMPEY-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.85
Rot. Bonds4

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

3-propyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 63227044) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-propyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-propyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
PubChem CID63227044
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name3-propyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1CCC(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-2-3-6-12-13-7(15)14(6)5-4-8(9,10)11/h2-5H2,1H3,(H,13,15)
InChIKeyRELMSIFYALMPEY-UHFFFAOYSA-N
XLogP2.85
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-propyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-propyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione (CID 63227044) is 3-propyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-propyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-propyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1CCC(F)(F)F.
What is the InChIKey of 3-propyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RELMSIFYALMPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-2-3-6-12-13-7(15)14(6)5-4-8(9,10)11/h2-5H2,1H3,(H,13,15).
What are the key properties of 3-propyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
3-propyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 239.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63227044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).