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

C10H17F3N4OS — CID 55206206

IUPAC[4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCCOCC(F)(F)F
InChIInChI=1S/C10H17F3N4OS/c1-2-17-8(6-14)15-16-9(17)19-5-3-4-18-7-10(11,12)13/h2-7,14H2,1H3
InChIKeyTURXZPJMEFSCCV-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.82
Rot. Bonds8

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

[4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 55206206) has the molecular formula C10H17F3N4OS and a molecular weight of 298.33 g/mol. Its IUPAC name is [4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID55206206
Molecular FormulaC10H17F3N4OS
Molecular Weight298.33 g/mol
Exact Mass298.11
IUPAC Name[4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCCOCC(F)(F)F
InChIInChI=1S/C10H17F3N4OS/c1-2-17-8(6-14)15-16-9(17)19-5-3-4-18-7-10(11,12)13/h2-7,14H2,1H3
InChIKeyTURXZPJMEFSCCV-UHFFFAOYSA-N
XLogP1.82
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.82
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-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 55206206) is [4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCCCOCC(F)(F)F.
What is the InChIKey of [4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is TURXZPJMEFSCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4OS/c1-2-17-8(6-14)15-16-9(17)19-5-3-4-18-7-10(11,12)13/h2-7,14H2,1H3.
What are the key properties of [4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 298.33 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 55206206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).