2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline

C11H13FN4OS — CID 55217625

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline
SMILESCOc1cc(Sc2nnc(C)n2C)c(N)cc1F
InChIInChI=1S/C11H13FN4OS/c1-6-14-15-11(16(6)2)18-10-5-9(17-3)7(12)4-8(10)13/h4-5H,13H2,1-3H3
InChIKeyUSNGMMKKBIXQLC-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.00
Rot. Bonds3

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline (PubChem CID 55217625) has the molecular formula C11H13FN4OS and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline
PubChem CID55217625
Molecular FormulaC11H13FN4OS
Molecular Weight268.32 g/mol
Exact Mass268.08
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline
SMILESCOc1cc(Sc2nnc(C)n2C)c(N)cc1F
InChIInChI=1S/C11H13FN4OS/c1-6-14-15-11(16(6)2)18-10-5-9(17-3)7(12)4-8(10)13/h4-5H,13H2,1-3H3
InChIKeyUSNGMMKKBIXQLC-UHFFFAOYSA-N
XLogP2.00
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.00
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]-5-fluoro-4-methoxyaniline?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline (CID 55217625) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline is COc1cc(Sc2nnc(C)n2C)c(N)cc1F.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline?
The InChIKey is USNGMMKKBIXQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4OS/c1-6-14-15-11(16(6)2)18-10-5-9(17-3)7(12)4-8(10)13/h4-5H,13H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluoro-4-methoxyaniline has a molecular weight of 268.32 g/mol, XLogP of 2.00, 3 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]-5-fluoro-4-methoxyaniline is sourced from PubChem (CID 55217625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).