5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine

C8H15FN4S — CID 81107090

IUPAC5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCCF
InChIInChI=1S/C8H15FN4S/c1-6(2)13-7(10)11-12-8(13)14-5-3-4-9/h6H,3-5H2,1-2H3,(H2,10,11)
InChIKeyCFKJWXGCJUYZNM-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.89
Rot. Bonds5

About 5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine

5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 81107090) has the molecular formula C8H15FN4S and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID81107090
Molecular FormulaC8H15FN4S
Molecular Weight218.30 g/mol
Exact Mass218.10
IUPAC Name5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCCF
InChIInChI=1S/C8H15FN4S/c1-6(2)13-7(10)11-12-8(13)14-5-3-4-9/h6H,3-5H2,1-2H3,(H2,10,11)
InChIKeyCFKJWXGCJUYZNM-UHFFFAOYSA-N
XLogP1.89
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine (CID 81107090) is 5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCCCF.
What is the InChIKey of 5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is CFKJWXGCJUYZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FN4S/c1-6(2)13-7(10)11-12-8(13)14-5-3-4-9/h6H,3-5H2,1-2H3,(H2,10,11).
What are the key properties of 5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 218.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoropropylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 81107090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).