4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane

C11H19FN4 — CID 103983911

IUPAC4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane
SMILESCCn1ncnc1CC1(F)CCCNCC1
InChIInChI=1S/C11H19FN4/c1-2-16-10(14-9-15-16)8-11(12)4-3-6-13-7-5-11/h9,13H,2-8H2,1H3
InChIKeyBRBDGPFOFKOSLN-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.32
Rot. Bonds3

About 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane

4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane (PubChem CID 103983911) has the molecular formula C11H19FN4 and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane.

Molecular Properties

Compound Name4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane
PubChem CID103983911
Molecular FormulaC11H19FN4
Molecular Weight226.30 g/mol
Exact Mass226.16
IUPAC Name4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane
SMILESCCn1ncnc1CC1(F)CCCNCC1
InChIInChI=1S/C11H19FN4/c1-2-16-10(14-9-15-16)8-11(12)4-3-6-13-7-5-11/h9,13H,2-8H2,1H3
InChIKeyBRBDGPFOFKOSLN-UHFFFAOYSA-N
XLogP1.32
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane?
The IUPAC name of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane (CID 103983911) is 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane.
What is the SMILES notation for 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane?
The canonical SMILES for 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane is CCn1ncnc1CC1(F)CCCNCC1.
What is the InChIKey of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane?
The InChIKey is BRBDGPFOFKOSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN4/c1-2-16-10(14-9-15-16)8-11(12)4-3-6-13-7-5-11/h9,13H,2-8H2,1H3.
What are the key properties of 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane?
4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane has a molecular weight of 226.30 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane is sourced from PubChem (CID 103983911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).