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

C11H17F3N4OS — CID 63314609

IUPAC[4-cyclopropyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCCCOCC(F)(F)F)n1C1CC1
InChIInChI=1S/C11H17F3N4OS/c12-11(13,14)7-19-4-1-5-20-10-17-16-9(6-15)18(10)8-2-3-8/h8H,1-7,15H2
InChIKeyBLZMJZCGWCBVNY-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.13
Rot. Bonds8

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

[4-cyclopropyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314609) has the molecular formula C11H17F3N4OS and a molecular weight of 310.35 g/mol. Its IUPAC name is [4-cyclopropyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID63314609
Molecular FormulaC11H17F3N4OS
Molecular Weight310.35 g/mol
Exact Mass310.11
IUPAC Name[4-cyclopropyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCCCOCC(F)(F)F)n1C1CC1
InChIInChI=1S/C11H17F3N4OS/c12-11(13,14)7-19-4-1-5-20-10-17-16-9(6-15)18(10)8-2-3-8/h8H,1-7,15H2
InChIKeyBLZMJZCGWCBVNY-UHFFFAOYSA-N
XLogP2.13
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.13
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-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 63314609) is [4-cyclopropyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine is NCc1nnc(SCCCOCC(F)(F)F)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is BLZMJZCGWCBVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4OS/c12-11(13,14)7-19-4-1-5-20-10-17-16-9(6-15)18(10)8-2-3-8/h8H,1-7,15H2.
What are the key properties of [4-cyclopropyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 310.35 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).