ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate

C16H13FIN5O2 — CID 59026787

IUPACethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccncc2Nc2ccc(I)cc2F)n[nH]1
InChIInChI=1S/C16H13FIN5O2/c1-2-25-16(24)15-21-14(22-23-15)10-5-6-19-8-13(10)20-12-4-3-9(18)7-11(12)17/h3-8,20H,2H2,1H3,(H,21,22,23)
InChIKeyXIVIJZJSEIAGPO-UHFFFAOYSA-N
MW453.22 g/mol
LogP3.53
Rot. Bonds5

About ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate

ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 59026787) has the molecular formula C16H13FIN5O2 and a molecular weight of 453.22 g/mol. Its IUPAC name is ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate
PubChem CID59026787
Molecular FormulaC16H13FIN5O2
Molecular Weight453.22 g/mol
Exact Mass453.01
IUPAC Nameethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccncc2Nc2ccc(I)cc2F)n[nH]1
InChIInChI=1S/C16H13FIN5O2/c1-2-25-16(24)15-21-14(22-23-15)10-5-6-19-8-13(10)20-12-4-3-9(18)7-11(12)17/h3-8,20H,2H2,1H3,(H,21,22,23)
InChIKeyXIVIJZJSEIAGPO-UHFFFAOYSA-N
XLogP3.53
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.22
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-amino-5-iodophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66287784
ethyl 3-(2,5-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381416
ethyl 2-amino-2-[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]hydrazinylidene]acetate
CID 68852573
ethyl 3-(5-amino-2,4-difluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66289247
ethyl 3-(2-fluoro-4-iodoanilino)-1-(pyridin-4-ylmethyl)pyrrolo[3,2-c]pyridine-2-carboxylate
CID 59596516
ethyl 3-pyridin-3-yl-1H-1,2,4-triazole-5-carboxylate
CID 63381274
[5-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]carbamic acid
CID 141187122
[[3-(2-fluoro-4-iodoanilino)pyridine-4-carbonyl]amino]thiourea
CID 59026765
3-(2-fluoro-4-iodoanilino)-N'-(4-methylphenyl)pyridine-4-carbohydrazide
CID 11532734
ethyl 6-cyano-2-(2-fluoro-4-iodoanilino)-5-methylpyridine-3-carboxylate
CID 141427172
ethyl 3-(2-amino-5-methylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 66288201
ethyl 3-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazole-5-carboxylate
CID 82880077

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate (CID 59026787) is ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2ccncc2Nc2ccc(I)cc2F)n[nH]1.
What is the InChIKey of ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is XIVIJZJSEIAGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FIN5O2/c1-2-25-16(24)15-21-14(22-23-15)10-5-6-19-8-13(10)20-12-4-3-9(18)7-11(12)17/h3-8,20H,2H2,1H3,(H,21,22,23).
What are the key properties of ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 453.22 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-fluoro-4-iodoanilino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 59026787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).