4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine

C9H15F3N4OS — CID 63091504

IUPAC4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4OS/c1-6(2)16-7(13)14-15-8(16)18-4-3-17-5-9(10,11)12/h6H,3-5H2,1-2H3,(H2,13,14)
InChIKeyDCNSAWDKFFDDIV-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.11
Rot. Bonds6

About 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine

4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 63091504) has the molecular formula C9H15F3N4OS and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID63091504
Molecular FormulaC9H15F3N4OS
Molecular Weight284.31 g/mol
Exact Mass284.09
IUPAC Name4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4OS/c1-6(2)16-7(13)14-15-8(16)18-4-3-17-5-9(10,11)12/h6H,3-5H2,1-2H3,(H2,13,14)
InChIKeyDCNSAWDKFFDDIV-UHFFFAOYSA-N
XLogP2.11
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine (CID 63091504) is 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCCOCC(F)(F)F.
What is the InChIKey of 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is DCNSAWDKFFDDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4OS/c1-6(2)16-7(13)14-15-8(16)18-4-3-17-5-9(10,11)12/h6H,3-5H2,1-2H3,(H2,13,14).
What are the key properties of 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine?
4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 284.31 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 63091504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).