[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C9H15F3N4OS — CID 55206204

IUPAC[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4OS/c1-2-16-7(5-13)14-15-8(16)18-4-3-17-6-9(10,11)12/h2-6,13H2,1H3
InChIKeyVJKLBVRMQFDAGW-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.43
Rot. Bonds7

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

[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 55206204) has the molecular formula C9H15F3N4OS and a molecular weight of 284.31 g/mol. Its IUPAC name is [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID55206204
Molecular FormulaC9H15F3N4OS
Molecular Weight284.31 g/mol
Exact Mass284.09
IUPAC Name[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4OS/c1-2-16-7(5-13)14-15-8(16)18-4-3-17-6-9(10,11)12/h2-6,13H2,1H3
InChIKeyVJKLBVRMQFDAGW-UHFFFAOYSA-N
XLogP1.43
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.43
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-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 55206204) is [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCCOCC(F)(F)F.
What is the InChIKey of [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is VJKLBVRMQFDAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4OS/c1-2-16-7(5-13)14-15-8(16)18-4-3-17-6-9(10,11)12/h2-6,13H2,1H3.
What are the key properties of [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 284.31 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 55206204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).