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

C10H15F3N4OS — CID 63314392

IUPAC[4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCCOCC(F)(F)F)n1C1CC1
InChIInChI=1S/C10H15F3N4OS/c11-10(12,13)6-18-3-4-19-9-16-15-8(5-14)17(9)7-1-2-7/h7H,1-6,14H2
InChIKeyNGBNVLYAVGOMHI-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.74
Rot. Bonds7

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

[4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314392) has the molecular formula C10H15F3N4OS and a molecular weight of 296.32 g/mol. Its IUPAC name is [4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID63314392
Molecular FormulaC10H15F3N4OS
Molecular Weight296.32 g/mol
Exact Mass296.09
IUPAC Name[4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCCOCC(F)(F)F)n1C1CC1
InChIInChI=1S/C10H15F3N4OS/c11-10(12,13)6-18-3-4-19-9-16-15-8(5-14)17(9)7-1-2-7/h7H,1-6,14H2
InChIKeyNGBNVLYAVGOMHI-UHFFFAOYSA-N
XLogP1.74
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.74
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-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 63314392) is [4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is NCc1nnc(SCCOCC(F)(F)F)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is NGBNVLYAVGOMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4OS/c11-10(12,13)6-18-3-4-19-9-16-15-8(5-14)17(9)7-1-2-7/h7H,1-6,14H2.
What are the key properties of [4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 296.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).