5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline

C11H13FN4O — CID 55107304

IUPAC5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline
SMILESCOCCn1cnnc1-c1ccc(F)cc1N
InChIInChI=1S/C11H13FN4O/c1-17-5-4-16-7-14-15-11(16)9-3-2-8(12)6-10(9)13/h2-3,6-7H,4-5,13H2,1H3
InChIKeyKYWAENUIYKUSSJ-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.31
Rot. Bonds4

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

5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 55107304) has the molecular formula C11H13FN4O and a molecular weight of 236.25 g/mol. Its IUPAC name is 5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline
PubChem CID55107304
Molecular FormulaC11H13FN4O
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline
SMILESCOCCn1cnnc1-c1ccc(F)cc1N
InChIInChI=1S/C11H13FN4O/c1-17-5-4-16-7-14-15-11(16)9-3-2-8(12)6-10(9)13/h2-3,6-7H,4-5,13H2,1H3
InChIKeyKYWAENUIYKUSSJ-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
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-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline (CID 55107304) is 5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline is COCCn1cnnc1-c1ccc(F)cc1N.
What is the InChIKey of 5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is KYWAENUIYKUSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O/c1-17-5-4-16-7-14-15-11(16)9-3-2-8(12)6-10(9)13/h2-3,6-7H,4-5,13H2,1H3.
What are the key properties of 5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline?
5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 236.25 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 55107304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).