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

C11H19F3N4OS — CID 63314024

IUPAC[4-propyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCCCOCC(F)(F)F
InChIInChI=1S/C11H19F3N4OS/c1-2-4-18-9(7-15)16-17-10(18)20-6-3-5-19-8-11(12,13)14/h2-8,15H2,1H3
InChIKeyLULRXIKZTXGZMN-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.21
Rot. Bonds9

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

[4-propyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314024) has the molecular formula C11H19F3N4OS and a molecular weight of 312.36 g/mol. Its IUPAC name is [4-propyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-propyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID63314024
Molecular FormulaC11H19F3N4OS
Molecular Weight312.36 g/mol
Exact Mass312.12
IUPAC Name[4-propyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCCCOCC(F)(F)F
InChIInChI=1S/C11H19F3N4OS/c1-2-4-18-9(7-15)16-17-10(18)20-6-3-5-19-8-11(12,13)14/h2-8,15H2,1H3
InChIKeyLULRXIKZTXGZMN-UHFFFAOYSA-N
XLogP2.21
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.21
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-propyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-propyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 63314024) is [4-propyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-propyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-propyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1SCCCOCC(F)(F)F.
What is the InChIKey of [4-propyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is LULRXIKZTXGZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4OS/c1-2-4-18-9(7-15)16-17-10(18)20-6-3-5-19-8-11(12,13)14/h2-8,15H2,1H3.
What are the key properties of [4-propyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-propyl-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 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).