2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid

C11H12FN5O2 — CID 114170880

IUPAC2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid
SMILESCCn1cnnc1CNc1nccc(C(=O)O)c1F
InChIInChI=1S/C11H12FN5O2/c1-2-17-6-15-16-8(17)5-14-10-9(12)7(11(18)19)3-4-13-10/h3-4,6H,2,5H2,1H3,(H,13,14)(H,18,19)
InChIKeyBJCHDVCVHLWXJC-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.14
Rot. Bonds5

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

2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid (PubChem CID 114170880) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid
PubChem CID114170880
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Name2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid
SMILESCCn1cnnc1CNc1nccc(C(=O)O)c1F
InChIInChI=1S/C11H12FN5O2/c1-2-17-6-15-16-8(17)5-14-10-9(12)7(11(18)19)3-4-13-10/h3-4,6H,2,5H2,1H3,(H,13,14)(H,18,19)
InChIKeyBJCHDVCVHLWXJC-UHFFFAOYSA-N
XLogP1.14
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylate
CID 106304050
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylic acid
CID 106303289
2-[(5-ethylthiophen-2-yl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 114136294
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 114170871
2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 114170962
3-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304058
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylsulfonylpyridin-2-amine
CID 106544213
2-amino-5-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114195553
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluoropyridin-2-amine
CID 106303313
2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 114170983
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 106302999
2-[2-(carbamoylamino)ethylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382591

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid?
The IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid (CID 114170880) is 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid?
The canonical SMILES for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid is CCn1cnnc1CNc1nccc(C(=O)O)c1F.
What is the InChIKey of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid?
The InChIKey is BJCHDVCVHLWXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-2-17-6-15-16-8(17)5-14-10-9(12)7(11(18)19)3-4-13-10/h3-4,6H,2,5H2,1H3,(H,13,14)(H,18,19).
What are the key properties of 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid?
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid has a molecular weight of 265.25 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-3-fluoropyridine-4-carboxylic acid is sourced from PubChem (CID 114170880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).