[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea

C12H13FN6O — CID 162668015

IUPAC[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1nnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C12H13FN6O/c1-7(15-17-12(14)20)11-8(2)19(18-16-11)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H3,14,17,20)/b15-7+
InChIKeySGBOWRKVJDJBBX-VIZOYTHASA-N
MW276.28 g/mol
LogP1.11
Rot. Bonds3

About [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea

[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea (PubChem CID 162668015) has the molecular formula C12H13FN6O and a molecular weight of 276.28 g/mol. Its IUPAC name is [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea.

Molecular Properties

Compound Name[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea
PubChem CID162668015
Molecular FormulaC12H13FN6O
Molecular Weight276.28 g/mol
Exact Mass276.11
IUPAC Name[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1nnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C12H13FN6O/c1-7(15-17-12(14)20)11-8(2)19(18-16-11)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H3,14,17,20)/b15-7+
InChIKeySGBOWRKVJDJBBX-VIZOYTHASA-N
XLogP1.11
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea 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 [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea?
The IUPAC name of [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea (CID 162668015) is [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea.
What is the SMILES notation for [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea?
The canonical SMILES for [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea is C/C(=N\NC(N)=O)c1nnn(-c2ccc(F)cc2)c1C.
What is the InChIKey of [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea?
The InChIKey is SGBOWRKVJDJBBX-VIZOYTHASA-N. The full InChI is InChI=1S/C12H13FN6O/c1-7(15-17-12(14)20)11-8(2)19(18-16-11)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H3,14,17,20)/b15-7+.
What are the key properties of [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea?
[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea has a molecular weight of 276.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea is sourced from PubChem (CID 162668015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).