2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one

C18H31FN4O — CID 139575235

IUPAC2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2CCCCCCCCCCC2)c1=O
InChIInChI=1S/C18H31FN4O/c19-12-16(13-20)14-23-18(24)22(15-21-23)17-10-8-6-4-2-1-3-5-7-9-11-17/h12,15,17H,1-11,13-14,20H2/b16-12+
InChIKeyDUWIVFXYQLDQGA-FOWTUZBSSA-N
MW338.47 g/mol
LogP3.70
Rot. Bonds4

About 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one

2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one (PubChem CID 139575235) has the molecular formula C18H31FN4O and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one
PubChem CID139575235
Molecular FormulaC18H31FN4O
Molecular Weight338.47 g/mol
Exact Mass338.25
IUPAC Name2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one
SMILESNC/C(=C\F)Cn1ncn(C2CCCCCCCCCCC2)c1=O
InChIInChI=1S/C18H31FN4O/c19-12-16(13-20)14-23-18(24)22(15-21-23)17-10-8-6-4-2-1-3-5-7-9-11-17/h12,15,17H,1-11,13-14,20H2/b16-12+
InChIKeyDUWIVFXYQLDQGA-FOWTUZBSSA-N
XLogP3.70
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one 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 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one (CID 139575235) is 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one is NC/C(=C\F)Cn1ncn(C2CCCCCCCCCCC2)c1=O.
What is the InChIKey of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one?
The InChIKey is DUWIVFXYQLDQGA-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H31FN4O/c19-12-16(13-20)14-23-18(24)22(15-21-23)17-10-8-6-4-2-1-3-5-7-9-11-17/h12,15,17H,1-11,13-14,20H2/b16-12+.
What are the key properties of 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one?
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one has a molecular weight of 338.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-cyclododecyl-1,2,4-triazol-3-one is sourced from PubChem (CID 139575235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).