2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline

C12H15FN4OS — CID 55217632

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(Sc2nnc(C)n2C)c(N)cc1F
InChIInChI=1S/C12H15FN4OS/c1-4-18-10-6-11(9(14)5-8(10)13)19-12-16-15-7(2)17(12)3/h5-6H,4,14H2,1-3H3
InChIKeyJWNYBFXNXVAQPF-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.39
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline (PubChem CID 55217632) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline
PubChem CID55217632
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline
SMILESCCOc1cc(Sc2nnc(C)n2C)c(N)cc1F
InChIInChI=1S/C12H15FN4OS/c1-4-18-10-6-11(9(14)5-8(10)13)19-12-16-15-7(2)17(12)3/h5-6H,4,14H2,1-3H3
InChIKeyJWNYBFXNXVAQPF-UHFFFAOYSA-N
XLogP2.39
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline (CID 55217632) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline is CCOc1cc(Sc2nnc(C)n2C)c(N)cc1F.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline?
The InChIKey is JWNYBFXNXVAQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-4-18-10-6-11(9(14)5-8(10)13)19-12-16-15-7(2)17(12)3/h5-6H,4,14H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline has a molecular weight of 282.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethoxy-5-fluoroaniline is sourced from PubChem (CID 55217632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).