2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline

C11H13FN4S — CID 79148048

IUPAC2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline
SMILESCCn1ncnc1CSc1cc(F)ccc1N
InChIInChI=1S/C11H13FN4S/c1-2-16-11(14-7-15-16)6-17-10-5-8(12)3-4-9(10)13/h3-5,7H,2,6,13H2,1H3
InChIKeyRJGMTAFFRHDVGY-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.31
Rot. Bonds4

About 2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline

2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline (PubChem CID 79148048) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline
PubChem CID79148048
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline
SMILESCCn1ncnc1CSc1cc(F)ccc1N
InChIInChI=1S/C11H13FN4S/c1-2-16-11(14-7-15-16)6-17-10-5-8(12)3-4-9(10)13/h3-5,7H,2,6,13H2,1H3
InChIKeyRJGMTAFFRHDVGY-UHFFFAOYSA-N
XLogP2.31
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79533081
3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79133781
4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79528483
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79533626
4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 79148713
1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002208
2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79143702
[1-(2,5-difluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105219430
4-fluoro-2-nonylsulfanylaniline
CID 79147730
N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
CID 66070995
4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid
CID 113298419
2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline
CID 79147819

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline?
The IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline (CID 79148048) is 2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline?
The canonical SMILES for 2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline is CCn1ncnc1CSc1cc(F)ccc1N.
What is the InChIKey of 2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline?
The InChIKey is RJGMTAFFRHDVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-2-16-11(14-7-15-16)6-17-10-5-8(12)3-4-9(10)13/h3-5,7H,2,6,13H2,1H3.
What are the key properties of 2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline?
2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline has a molecular weight of 252.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline is sourced from PubChem (CID 79148048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).