3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole

C7H10F3N3S — CID 53443783

IUPAC3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCCCSc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C7H10F3N3S/c1-2-3-4-14-6-11-5(12-13-6)7(8,9)10/h2-4H2,1H3,(H,11,12,13)
InChIKeyNBJNHTJJCQYQIH-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.72
Rot. Bonds4

About 3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole

3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 53443783) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID53443783
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Name3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCCCSc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C7H10F3N3S/c1-2-3-4-14-6-11-5(12-13-6)7(8,9)10/h2-4H2,1H3,(H,11,12,13)
InChIKeyNBJNHTJJCQYQIH-UHFFFAOYSA-N
XLogP2.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 53443783) is 3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole is CCCCSc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is NBJNHTJJCQYQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c1-2-3-4-14-6-11-5(12-13-6)7(8,9)10/h2-4H2,1H3,(H,11,12,13).
What are the key properties of 3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 225.24 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 53443783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).