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

C10H8ClFN4O — CID 170348158

IUPAC2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]acetaldehyde
SMILESCn1nc(CC=O)c(-c2ccnc(Cl)c2F)n1
InChIInChI=1S/C10H8ClFN4O/c1-16-14-7(3-5-17)9(15-16)6-2-4-13-10(11)8(6)12/h2,4-5H,3H2,1H3
InChIKeyBSJPTPQABZYTMQ-UHFFFAOYSA-N
MW254.65 g/mol
LogP1.41
Rot. Bonds3

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

2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]acetaldehyde (PubChem CID 170348158) has the molecular formula C10H8ClFN4O and a molecular weight of 254.65 g/mol. Its IUPAC name is 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]acetaldehyde
PubChem CID170348158
Molecular FormulaC10H8ClFN4O
Molecular Weight254.65 g/mol
Exact Mass254.04
IUPAC Name2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]acetaldehyde
SMILESCn1nc(CC=O)c(-c2ccnc(Cl)c2F)n1
InChIInChI=1S/C10H8ClFN4O/c1-16-14-7(3-5-17)9(15-16)6-2-4-13-10(11)8(6)12/h2,4-5H,3H2,1H3
InChIKeyBSJPTPQABZYTMQ-UHFFFAOYSA-N
XLogP1.41
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyltriazol-4-yl]acetaldehyde?
The IUPAC name of 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]acetaldehyde (CID 170348158) is 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]acetaldehyde?
The canonical SMILES for 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]acetaldehyde is Cn1nc(CC=O)c(-c2ccnc(Cl)c2F)n1.
What is the InChIKey of 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]acetaldehyde?
The InChIKey is BSJPTPQABZYTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN4O/c1-16-14-7(3-5-17)9(15-16)6-2-4-13-10(11)8(6)12/h2,4-5H,3H2,1H3.
What are the key properties of 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]acetaldehyde?
2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]acetaldehyde has a molecular weight of 254.65 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]acetaldehyde is sourced from PubChem (CID 170348158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).