2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde

C12H7FN4O2 — CID 139979650

IUPAC2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1c[nH]c2c(-c3ncn[nH]3)ccc(F)c12
InChIInChI=1S/C12H7FN4O2/c13-8-2-1-6(12-15-5-16-17-12)11-10(8)7(3-14-11)9(19)4-18/h1-5,14H,(H,15,16,17)
InChIKeyPRYBPKVKAQGZNS-UHFFFAOYSA-N
MW258.21 g/mol
LogP1.47
Rot. Bonds3

About 2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde

2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde (PubChem CID 139979650) has the molecular formula C12H7FN4O2 and a molecular weight of 258.21 g/mol. Its IUPAC name is 2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde
PubChem CID139979650
Molecular FormulaC12H7FN4O2
Molecular Weight258.21 g/mol
Exact Mass258.06
IUPAC Name2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1c[nH]c2c(-c3ncn[nH]3)ccc(F)c12
InChIInChI=1S/C12H7FN4O2/c13-8-2-1-6(12-15-5-16-17-12)11-10(8)7(3-14-11)9(19)4-18/h1-5,14H,(H,15,16,17)
InChIKeyPRYBPKVKAQGZNS-UHFFFAOYSA-N
XLogP1.47
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde (CID 139979650) is 2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde is O=CC(=O)c1c[nH]c2c(-c3ncn[nH]3)ccc(F)c12.
What is the InChIKey of 2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde?
The InChIKey is PRYBPKVKAQGZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN4O2/c13-8-2-1-6(12-15-5-16-17-12)11-10(8)7(3-14-11)9(19)4-18/h1-5,14H,(H,15,16,17).
What are the key properties of 2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde?
2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde has a molecular weight of 258.21 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-7-(1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 139979650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).