2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde

C9H7ClN4O — CID 88521512

IUPAC2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde
SMILESO=CC(c1ccc(Cl)cn1)n1cncn1
InChIInChI=1S/C9H7ClN4O/c10-7-1-2-8(12-3-7)9(4-15)14-6-11-5-13-14/h1-6,9H
InChIKeyLBXZQBCAOXIHMP-UHFFFAOYSA-N
MW222.64 g/mol
LogP1.11
Rot. Bonds3

About 2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde

2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde (PubChem CID 88521512) has the molecular formula C9H7ClN4O and a molecular weight of 222.64 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde
PubChem CID88521512
Molecular FormulaC9H7ClN4O
Molecular Weight222.64 g/mol
Exact Mass222.03
IUPAC Name2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde
SMILESO=CC(c1ccc(Cl)cn1)n1cncn1
InChIInChI=1S/C9H7ClN4O/c10-7-1-2-8(12-3-7)9(4-15)14-6-11-5-13-14/h1-6,9H
InChIKeyLBXZQBCAOXIHMP-UHFFFAOYSA-N
XLogP1.11
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.64
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde (CID 88521512) is 2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde is O=CC(c1ccc(Cl)cn1)n1cncn1.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde?
The InChIKey is LBXZQBCAOXIHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O/c10-7-1-2-8(12-3-7)9(4-15)14-6-11-5-13-14/h1-6,9H.
What are the key properties of 2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde?
2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde has a molecular weight of 222.64 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetaldehyde is sourced from PubChem (CID 88521512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).