4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline

C13H11FN4S — CID 55111288

IUPAC4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(-c2cccs2)nc1-c1cc(F)ccc1N
InChIInChI=1S/C13H11FN4S/c1-18-13(9-7-8(14)4-5-10(9)15)16-12(17-18)11-3-2-6-19-11/h2-7H,15H2,1H3
InChIKeyPQOZKEWHBSUJEV-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.93
Rot. Bonds2

About 4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline

4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline (PubChem CID 55111288) has the molecular formula C13H11FN4S and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
PubChem CID55111288
Molecular FormulaC13H11FN4S
Molecular Weight274.32 g/mol
Exact Mass274.07
IUPAC Name4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(-c2cccs2)nc1-c1cc(F)ccc1N
InChIInChI=1S/C13H11FN4S/c1-18-13(9-7-8(14)4-5-10(9)15)16-12(17-18)11-3-2-6-19-11/h2-7H,15H2,1H3
InChIKeyPQOZKEWHBSUJEV-UHFFFAOYSA-N
XLogP2.93
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline (CID 55111288) is 4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline is Cn1nc(-c2cccs2)nc1-c1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline?
The InChIKey is PQOZKEWHBSUJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4S/c1-18-13(9-7-8(14)4-5-10(9)15)16-12(17-18)11-3-2-6-19-11/h2-7H,15H2,1H3.
What are the key properties of 4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline?
4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline has a molecular weight of 274.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 55111288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).