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

C10H11FN4 — CID 61277128

IUPAC2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-fluoroaniline
SMILESCCc1nc(-c2ccc(F)cc2N)n[nH]1
InChIInChI=1S/C10H11FN4/c1-2-9-13-10(15-14-9)7-4-3-6(11)5-8(7)12/h3-5H,2,12H2,1H3,(H,13,14,15)
InChIKeyHCESIDRJAGSGGX-UHFFFAOYSA-N
MW206.22 g/mol
LogP1.76
Rot. Bonds2

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

2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-fluoroaniline (PubChem CID 61277128) has the molecular formula C10H11FN4 and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-fluoroaniline
PubChem CID61277128
Molecular FormulaC10H11FN4
Molecular Weight206.22 g/mol
Exact Mass206.10
IUPAC Name2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-fluoroaniline
SMILESCCc1nc(-c2ccc(F)cc2N)n[nH]1
InChIInChI=1S/C10H11FN4/c1-2-9-13-10(15-14-9)7-4-3-6(11)5-8(7)12/h3-5H,2,12H2,1H3,(H,13,14,15)
InChIKeyHCESIDRJAGSGGX-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 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-fluoroaniline?
The IUPAC name of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-fluoroaniline (CID 61277128) is 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-fluoroaniline.
What is the SMILES notation for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-fluoroaniline?
The canonical SMILES for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-fluoroaniline is CCc1nc(-c2ccc(F)cc2N)n[nH]1.
What is the InChIKey of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-fluoroaniline?
The InChIKey is HCESIDRJAGSGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4/c1-2-9-13-10(15-14-9)7-4-3-6(11)5-8(7)12/h3-5H,2,12H2,1H3,(H,13,14,15).
What are the key properties of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-fluoroaniline?
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-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 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-fluoroaniline is sourced from PubChem (CID 61277128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).