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

C11H19F3N4OS — CID 63313092

IUPAC[4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCCCOCC(F)(F)F
InChIInChI=1S/C11H19F3N4OS/c1-8(2)18-9(6-15)16-17-10(18)20-5-3-4-19-7-11(12,13)14/h8H,3-7,15H2,1-2H3
InChIKeyYBBZZELVIIFXDL-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.38
Rot. Bonds8

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

[4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313092) has the molecular formula C11H19F3N4OS and a molecular weight of 312.36 g/mol. Its IUPAC name is [4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID63313092
Molecular FormulaC11H19F3N4OS
Molecular Weight312.36 g/mol
Exact Mass312.12
IUPAC Name[4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCCCOCC(F)(F)F
InChIInChI=1S/C11H19F3N4OS/c1-8(2)18-9(6-15)16-17-10(18)20-5-3-4-19-7-11(12,13)14/h8H,3-7,15H2,1-2H3
InChIKeyYBBZZELVIIFXDL-UHFFFAOYSA-N
XLogP2.38
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.38
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-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 63313092) is [4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1SCCCOCC(F)(F)F.
What is the InChIKey of [4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is YBBZZELVIIFXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4OS/c1-8(2)18-9(6-15)16-17-10(18)20-5-3-4-19-7-11(12,13)14/h8H,3-7,15H2,1-2H3.
What are the key properties of [4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 312.36 g/mol, XLogP of 2.38, 8 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-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).