4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline

C10H11FN4 — CID 63187974

IUPAC4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline
SMILESCCc1nc(-c2ccc(N)c(F)c2)n[nH]1
InChIInChI=1S/C10H11FN4/c1-2-9-13-10(15-14-9)6-3-4-8(12)7(11)5-6/h3-5H,2,12H2,1H3,(H,13,14,15)
InChIKeyIOGLIJAQFUKCTC-UHFFFAOYSA-N
MW206.22 g/mol
LogP1.76
Rot. Bonds2

About 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline

4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline (PubChem CID 63187974) has the molecular formula C10H11FN4 and a molecular weight of 206.22 g/mol. Its IUPAC name is 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline
PubChem CID63187974
Molecular FormulaC10H11FN4
Molecular Weight206.22 g/mol
Exact Mass206.10
IUPAC Name4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline
SMILESCCc1nc(-c2ccc(N)c(F)c2)n[nH]1
InChIInChI=1S/C10H11FN4/c1-2-9-13-10(15-14-9)6-3-4-8(12)7(11)5-6/h3-5H,2,12H2,1H3,(H,13,14,15)
InChIKeyIOGLIJAQFUKCTC-UHFFFAOYSA-N
XLogP1.76
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline?
The IUPAC name of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline (CID 63187974) is 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline.
What is the SMILES notation for 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline?
The canonical SMILES for 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline is CCc1nc(-c2ccc(N)c(F)c2)n[nH]1.
What is the InChIKey of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline?
The InChIKey is IOGLIJAQFUKCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4/c1-2-9-13-10(15-14-9)6-3-4-8(12)7(11)5-6/h3-5H,2,12H2,1H3,(H,13,14,15).
What are the key properties of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline?
4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline has a molecular weight of 206.22 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline is sourced from PubChem (CID 63187974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).