2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde

C12H12ClFN4O2 — CID 170348094

IUPAC2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde
SMILESCOCCn1nc(CC=O)c(-c2ccnc(Cl)c2F)n1
InChIInChI=1S/C12H12ClFN4O2/c1-20-7-5-18-16-9(3-6-19)11(17-18)8-2-4-15-12(13)10(8)14/h2,4,6H,3,5,7H2,1H3
InChIKeyYFKCLIAGVDNOEB-UHFFFAOYSA-N
MW298.70 g/mol
LogP1.52
Rot. Bonds6

About 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde

2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde (PubChem CID 170348094) has the molecular formula C12H12ClFN4O2 and a molecular weight of 298.70 g/mol. Its IUPAC name is 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde
PubChem CID170348094
Molecular FormulaC12H12ClFN4O2
Molecular Weight298.70 g/mol
Exact Mass298.06
IUPAC Name2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde
SMILESCOCCn1nc(CC=O)c(-c2ccnc(Cl)c2F)n1
InChIInChI=1S/C12H12ClFN4O2/c1-20-7-5-18-16-9(3-6-19)11(17-18)8-2-4-15-12(13)10(8)14/h2,4,6H,3,5,7H2,1H3
InChIKeyYFKCLIAGVDNOEB-UHFFFAOYSA-N
XLogP1.52
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde?
The IUPAC name of 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde (CID 170348094) is 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde?
The canonical SMILES for 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde is COCCn1nc(CC=O)c(-c2ccnc(Cl)c2F)n1.
What is the InChIKey of 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde?
The InChIKey is YFKCLIAGVDNOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O2/c1-20-7-5-18-16-9(3-6-19)11(17-18)8-2-4-15-12(13)10(8)14/h2,4,6H,3,5,7H2,1H3.
What are the key properties of 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde?
2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde has a molecular weight of 298.70 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]acetaldehyde is sourced from PubChem (CID 170348094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).