methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate

C11H10FN5O3 — CID 62806506

IUPACmethyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2nc(N)n[nH]2)c1
InChIInChI=1S/C11H10FN5O3/c1-20-10(19)5-2-3-6(12)7(4-5)14-9(18)8-15-11(13)17-16-8/h2-4H,1H3,(H,14,18)(H3,13,15,16,17)
InChIKeyANJWVKXSVJGOGK-UHFFFAOYSA-N
MW279.23 g/mol
LogP0.56
Rot. Bonds3

About methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate

methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate (PubChem CID 62806506) has the molecular formula C11H10FN5O3 and a molecular weight of 279.23 g/mol. Its IUPAC name is methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate
PubChem CID62806506
Molecular FormulaC11H10FN5O3
Molecular Weight279.23 g/mol
Exact Mass279.08
IUPAC Namemethyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2nc(N)n[nH]2)c1
InChIInChI=1S/C11H10FN5O3/c1-20-10(19)5-2-3-6(12)7(4-5)14-9(18)8-15-11(13)17-16-8/h2-4H,1H3,(H,14,18)(H3,13,15,16,17)
InChIKeyANJWVKXSVJGOGK-UHFFFAOYSA-N
XLogP0.56
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate 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 methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate (CID 62806506) is methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(=O)c2nc(N)n[nH]2)c1.
What is the InChIKey of methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate?
The InChIKey is ANJWVKXSVJGOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O3/c1-20-10(19)5-2-3-6(12)7(4-5)14-9(18)8-15-11(13)17-16-8/h2-4H,1H3,(H,14,18)(H3,13,15,16,17).
What are the key properties of methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate?
methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate has a molecular weight of 279.23 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 62806506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).