5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline

C10H11FN4OS — CID 55216855

IUPAC5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCOc1cc(Sc2nncn2C)c(N)cc1F
InChIInChI=1S/C10H11FN4OS/c1-15-5-13-14-10(15)17-9-4-8(16-2)6(11)3-7(9)12/h3-5H,12H2,1-2H3
InChIKeyPESNHEGCYTXZNA-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.70
Rot. Bonds3

About 5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline

5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 55216855) has the molecular formula C10H11FN4OS and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID55216855
Molecular FormulaC10H11FN4OS
Molecular Weight254.29 g/mol
Exact Mass254.06
IUPAC Name5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESCOc1cc(Sc2nncn2C)c(N)cc1F
InChIInChI=1S/C10H11FN4OS/c1-15-5-13-14-10(15)17-9-4-8(16-2)6(11)3-7(9)12/h3-5H,12H2,1-2H3
InChIKeyPESNHEGCYTXZNA-UHFFFAOYSA-N
XLogP1.70
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.70
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 5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The IUPAC name of 5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 55216855) is 5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline is COc1cc(Sc2nncn2C)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is PESNHEGCYTXZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4OS/c1-15-5-13-14-10(15)17-9-4-8(16-2)6(11)3-7(9)12/h3-5H,12H2,1-2H3.
What are the key properties of 5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 254.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline is sourced from PubChem (CID 55216855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).