5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline

C11H13FN4O — CID 63591779

IUPAC5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline
SMILESCCCOc1cc(-n2cncn2)c(N)cc1F
InChIInChI=1S/C11H13FN4O/c1-2-3-17-11-5-10(9(13)4-8(11)12)16-7-14-6-15-16/h4-7H,2-3,13H2,1H3
InChIKeySATQPBSUNMHFFJ-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.78
Rot. Bonds4

About 5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline

5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 63591779) has the molecular formula C11H13FN4O and a molecular weight of 236.25 g/mol. Its IUPAC name is 5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline
PubChem CID63591779
Molecular FormulaC11H13FN4O
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline
SMILESCCCOc1cc(-n2cncn2)c(N)cc1F
InChIInChI=1S/C11H13FN4O/c1-2-3-17-11-5-10(9(13)4-8(11)12)16-7-14-6-15-16/h4-7H,2-3,13H2,1H3
InChIKeySATQPBSUNMHFFJ-UHFFFAOYSA-N
XLogP1.78
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.78
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-4-propoxy-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline (CID 63591779) is 5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline is CCCOc1cc(-n2cncn2)c(N)cc1F.
What is the InChIKey of 5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is SATQPBSUNMHFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O/c1-2-3-17-11-5-10(9(13)4-8(11)12)16-7-14-6-15-16/h4-7H,2-3,13H2,1H3.
What are the key properties of 5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline?
5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 236.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-propoxy-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 63591779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).