N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C8H13F3N4S — CID 106429544

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1nnc(CNCCSC(F)(F)F)n1C
InChIInChI=1S/C8H13F3N4S/c1-6-13-14-7(15(6)2)5-12-3-4-16-8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyWFWOKLPPBKGKKO-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.47
Rot. Bonds5

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106429544) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106429544
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1nnc(CNCCSC(F)(F)F)n1C
InChIInChI=1S/C8H13F3N4S/c1-6-13-14-7(15(6)2)5-12-3-4-16-8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyWFWOKLPPBKGKKO-UHFFFAOYSA-N
XLogP1.47
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.47
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106429544) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is Cc1nnc(CNCCSC(F)(F)F)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is WFWOKLPPBKGKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-6-13-14-7(15(6)2)5-12-3-4-16-8(9,10)11/h12H,3-5H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 254.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106429544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).