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

C9H15F3N4S — CID 115514170

IUPAC4-propan-2-yl-5-(4,4,4-trifluorobutylsulfanyl)-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCCC(F)(F)F
InChIInChI=1S/C9H15F3N4S/c1-6(2)16-7(13)14-15-8(16)17-5-3-4-9(10,11)12/h6H,3-5H2,1-2H3,(H2,13,14)
InChIKeyKSMKPLFTSVQPSA-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.88
Rot. Bonds5

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

4-propan-2-yl-5-(4,4,4-trifluorobutylsulfanyl)-1,2,4-triazol-3-amine (PubChem CID 115514170) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-propan-2-yl-5-(4,4,4-trifluorobutylsulfanyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-propan-2-yl-5-(4,4,4-trifluorobutylsulfanyl)-1,2,4-triazol-3-amine
PubChem CID115514170
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC Name4-propan-2-yl-5-(4,4,4-trifluorobutylsulfanyl)-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCCC(F)(F)F
InChIInChI=1S/C9H15F3N4S/c1-6(2)16-7(13)14-15-8(16)17-5-3-4-9(10,11)12/h6H,3-5H2,1-2H3,(H2,13,14)
InChIKeyKSMKPLFTSVQPSA-UHFFFAOYSA-N
XLogP2.88
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.88
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 4-propan-2-yl-5-(4,4,4-trifluorobutylsulfanyl)-1,2,4-triazol-3-amine?
The IUPAC name of 4-propan-2-yl-5-(4,4,4-trifluorobutylsulfanyl)-1,2,4-triazol-3-amine (CID 115514170) is 4-propan-2-yl-5-(4,4,4-trifluorobutylsulfanyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-propan-2-yl-5-(4,4,4-trifluorobutylsulfanyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4-propan-2-yl-5-(4,4,4-trifluorobutylsulfanyl)-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCCCC(F)(F)F.
What is the InChIKey of 4-propan-2-yl-5-(4,4,4-trifluorobutylsulfanyl)-1,2,4-triazol-3-amine?
The InChIKey is KSMKPLFTSVQPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-6(2)16-7(13)14-15-8(16)17-5-3-4-9(10,11)12/h6H,3-5H2,1-2H3,(H2,13,14).
What are the key properties of 4-propan-2-yl-5-(4,4,4-trifluorobutylsulfanyl)-1,2,4-triazol-3-amine?
4-propan-2-yl-5-(4,4,4-trifluorobutylsulfanyl)-1,2,4-triazol-3-amine has a molecular weight of 268.31 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-(4,4,4-trifluorobutylsulfanyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 115514170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).