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

C10H11FN4O — CID 166492558

IUPAC5-fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline
SMILESCOc1c(N)cc(F)cc1-c1ncn(C)n1
InChIInChI=1S/C10H11FN4O/c1-15-5-13-10(14-15)7-3-6(11)4-8(12)9(7)16-2/h3-5H,12H2,1-2H3
InChIKeyIBUPBALGJBECHW-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.21
Rot. Bonds2

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

5-fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 166492558) has the molecular formula C10H11FN4O and a molecular weight of 222.22 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name5-fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID166492558
Molecular FormulaC10H11FN4O
Molecular Weight222.22 g/mol
Exact Mass222.09
IUPAC Name5-fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline
SMILESCOc1c(N)cc(F)cc1-c1ncn(C)n1
InChIInChI=1S/C10H11FN4O/c1-15-5-13-10(14-15)7-3-6(11)4-8(12)9(7)16-2/h3-5H,12H2,1-2H3
InChIKeyIBUPBALGJBECHW-UHFFFAOYSA-N
XLogP1.21
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.21
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 5-fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 5-fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline (CID 166492558) is 5-fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 5-fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 5-fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline is COc1c(N)cc(F)cc1-c1ncn(C)n1.
What is the InChIKey of 5-fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is IBUPBALGJBECHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4O/c1-15-5-13-10(14-15)7-3-6(11)4-8(12)9(7)16-2/h3-5H,12H2,1-2H3.
What are the key properties of 5-fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline?
5-fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 222.22 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 166492558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).