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

C8H13F3N4S — CID 116615563

IUPAC2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCn1cnnc1CCNCCSC(F)(F)F
InChIInChI=1S/C8H13F3N4S/c1-15-6-13-14-7(15)2-3-12-4-5-16-8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyCSZAHAQFTNOQTR-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.20
Rot. Bonds6

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

2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 116615563) has the molecular formula C8H13F3N4S and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID116615563
Molecular FormulaC8H13F3N4S
Molecular Weight254.28 g/mol
Exact Mass254.08
IUPAC Name2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCn1cnnc1CCNCCSC(F)(F)F
InChIInChI=1S/C8H13F3N4S/c1-15-6-13-14-7(15)2-3-12-4-5-16-8(9,10)11/h6,12H,2-5H2,1H3
InChIKeyCSZAHAQFTNOQTR-UHFFFAOYSA-N
XLogP1.20
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.20
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 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 116615563) is 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is Cn1cnnc1CCNCCSC(F)(F)F.
What is the InChIKey of 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is CSZAHAQFTNOQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S/c1-15-6-13-14-7(15)2-3-12-4-5-16-8(9,10)11/h6,12H,2-5H2,1H3.
What are the key properties of 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 254.28 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 116615563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).