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

C11H13FN4O — CID 55108013

IUPAC3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline
SMILESCOCCn1cnnc1-c1c(N)cccc1F
InChIInChI=1S/C11H13FN4O/c1-17-6-5-16-7-14-15-11(16)10-8(12)3-2-4-9(10)13/h2-4,7H,5-6,13H2,1H3
InChIKeyCQXIPEMLGMCLAY-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.31
Rot. Bonds4

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

3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 55108013) has the molecular formula C11H13FN4O and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline
PubChem CID55108013
Molecular FormulaC11H13FN4O
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline
SMILESCOCCn1cnnc1-c1c(N)cccc1F
InChIInChI=1S/C11H13FN4O/c1-17-6-5-16-7-14-15-11(16)10-8(12)3-2-4-9(10)13/h2-4,7H,5-6,13H2,1H3
InChIKeyCQXIPEMLGMCLAY-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 3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline (CID 55108013) is 3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline is COCCn1cnnc1-c1c(N)cccc1F.
What is the InChIKey of 3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is CQXIPEMLGMCLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O/c1-17-6-5-16-7-14-15-11(16)10-8(12)3-2-4-9(10)13/h2-4,7H,5-6,13H2,1H3.
What are the key properties of 3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline?
3-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 3-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 55108013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).