3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid

C13H15FN4O2 — CID 106303533

IUPAC3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid
SMILESCCn1cnnc1CNCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H15FN4O2/c1-2-18-8-16-17-12(18)7-15-6-10-5-9(13(19)20)3-4-11(10)14/h3-5,8,15H,2,6-7H2,1H3,(H,19,20)
InChIKeyKPXRXKWXMHCTEV-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.43
Rot. Bonds6

About 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid

3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid (PubChem CID 106303533) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid
PubChem CID106303533
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid
SMILESCCn1cnnc1CNCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H15FN4O2/c1-2-18-8-16-17-12(18)7-15-6-10-5-9(13(19)20)3-4-11(10)14/h3-5,8,15H,2,6-7H2,1H3,(H,19,20)
InChIKeyKPXRXKWXMHCTEV-UHFFFAOYSA-N
XLogP1.43
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304038
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304223
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide
CID 103813824
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylic acid
CID 106303289
4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 166226863
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate
CID 103920442
3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106303775
3-[[3-(diethylamino)propylamino]methyl]-4-fluorobenzoic acid
CID 107452413
4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid
CID 106419858
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid
CID 107452603

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid (CID 106303533) is 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid is CCn1cnnc1CNCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid?
The InChIKey is KPXRXKWXMHCTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-2-18-8-16-17-12(18)7-15-6-10-5-9(13(19)20)3-4-11(10)14/h3-5,8,15H,2,6-7H2,1H3,(H,19,20).
What are the key properties of 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid?
3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid has a molecular weight of 278.29 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 106303533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).