N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C9H15F3N4S — CID 114187797

IUPACN-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCCn1ncnc1CNCCSC(F)(F)F
InChIInChI=1S/C9H15F3N4S/c1-2-4-16-8(14-7-15-16)6-13-3-5-17-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyCSDJMDGRWKUAEG-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.03
Rot. Bonds7

About N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 114187797) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID114187797
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC NameN-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCCCn1ncnc1CNCCSC(F)(F)F
InChIInChI=1S/C9H15F3N4S/c1-2-4-16-8(14-7-15-16)6-13-3-5-17-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyCSDJMDGRWKUAEG-UHFFFAOYSA-N
XLogP2.03
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 114187797) is N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CCCn1ncnc1CNCCSC(F)(F)F.
What is the InChIKey of N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is CSDJMDGRWKUAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-2-4-16-8(14-7-15-16)6-13-3-5-17-9(10,11)12/h7,13H,2-6H2,1H3.
What are the key properties of N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 268.31 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 114187797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).