3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole

C10H18FN3S — CID 100630148

IUPAC3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1SCCCCCF
InChIInChI=1S/C10H18FN3S/c1-9(2)14-8-12-13-10(14)15-7-5-3-4-6-11/h8-9H,3-7H2,1-2H3
InChIKeyKJHGAZZJZSIMCF-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.09
Rot. Bonds7

About 3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole

3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 100630148) has the molecular formula C10H18FN3S and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID100630148
Molecular FormulaC10H18FN3S
Molecular Weight231.34 g/mol
Exact Mass231.12
IUPAC Name3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1SCCCCCF
InChIInChI=1S/C10H18FN3S/c1-9(2)14-8-12-13-10(14)15-7-5-3-4-6-11/h8-9H,3-7H2,1-2H3
InChIKeyKJHGAZZJZSIMCF-UHFFFAOYSA-N
XLogP3.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole (CID 100630148) is 3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1cnnc1SCCCCCF.
What is the InChIKey of 3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is KJHGAZZJZSIMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN3S/c1-9(2)14-8-12-13-10(14)15-7-5-3-4-6-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole?
3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 231.34 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoropentylsulfanyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 100630148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).